Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.30000000000000004,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_binary_cross_entropy.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 500,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 500,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'binary_cross_entropy',
 'metrics': ['binary_cross_entropy'],
 'minimize_score': True,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_binary_cross_entropy.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_binary_cross_entropy.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.333326
Epoch 1
Validation binary_cross_entropy = 0.294499
Epoch 2
Validation binary_cross_entropy = 0.350152
Epoch 3
Validation binary_cross_entropy = 1.048792
Epoch 4
Loss = 7.7798e-01, PNorm = 36.3707, GNorm = 6.8975, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.750638
Epoch 5
Validation binary_cross_entropy = 0.298783
Epoch 6
Validation binary_cross_entropy = 0.292323
Epoch 7
Validation binary_cross_entropy = 0.475865
Epoch 8
Validation binary_cross_entropy = 1.060587
Epoch 9
Loss = 7.7867e-01, PNorm = 36.4349, GNorm = 7.1397, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.540949
Epoch 10
Validation binary_cross_entropy = 0.315338
Epoch 11
Validation binary_cross_entropy = 0.333316
Epoch 12
Validation binary_cross_entropy = 0.516215
Epoch 13
Validation binary_cross_entropy = 0.748781
Epoch 14
Loss = 7.7214e-01, PNorm = 36.5120, GNorm = 3.3410, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.416929
Epoch 15
Validation binary_cross_entropy = 0.338526
Epoch 16
Validation binary_cross_entropy = 0.367674
Epoch 17
Validation binary_cross_entropy = 0.476472
Epoch 18
Validation binary_cross_entropy = 0.572924
Epoch 19
Loss = 6.5176e-01, PNorm = 36.5748, GNorm = 2.1422, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.492920
Epoch 20
Validation binary_cross_entropy = 0.388994
Epoch 21
Validation binary_cross_entropy = 0.406263
Epoch 22
Validation binary_cross_entropy = 0.500623
Epoch 23
Validation binary_cross_entropy = 0.592406
Epoch 24
Loss = 6.0365e-01, PNorm = 36.6239, GNorm = 3.3411, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.492635
Epoch 25
Validation binary_cross_entropy = 0.393678
Epoch 26
Validation binary_cross_entropy = 0.420993
Epoch 27
Validation binary_cross_entropy = 0.576729
Epoch 28
Validation binary_cross_entropy = 0.649632
Epoch 29
Loss = 6.1655e-01, PNorm = 36.6733, GNorm = 2.4032, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.467546
Epoch 30
Validation binary_cross_entropy = 0.394056
Epoch 31
Validation binary_cross_entropy = 0.439496
Epoch 32
Validation binary_cross_entropy = 0.515696
Epoch 33
Validation binary_cross_entropy = 0.458310
Epoch 34
Loss = 6.8658e-01, PNorm = 36.7196, GNorm = 3.6411, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.398625
Epoch 35
Validation binary_cross_entropy = 0.471250
Epoch 36
Validation binary_cross_entropy = 0.569302
Epoch 37
Validation binary_cross_entropy = 0.497178
Epoch 38
Validation binary_cross_entropy = 0.403222
Epoch 39
Loss = 6.8925e-01, PNorm = 36.7628, GNorm = 2.4249, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.431270
Epoch 40
Validation binary_cross_entropy = 0.477242
Epoch 41
Validation binary_cross_entropy = 0.491928
Epoch 42
Validation binary_cross_entropy = 0.510615
Epoch 43
Validation binary_cross_entropy = 0.554803
Epoch 44
Loss = 5.9463e-01, PNorm = 36.8089, GNorm = 2.0413, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.526990
Epoch 45
Validation binary_cross_entropy = 0.531735
Epoch 46
Validation binary_cross_entropy = 0.514191
Epoch 47
Validation binary_cross_entropy = 0.488990
Epoch 48
Validation binary_cross_entropy = 0.502261
Epoch 49
Loss = 6.3286e-01, PNorm = 36.8581, GNorm = 1.6549, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.488281
Epoch 50
Validation binary_cross_entropy = 0.503776
Epoch 51
Validation binary_cross_entropy = 0.520929
Epoch 52
Validation binary_cross_entropy = 0.520679
Epoch 53
Validation binary_cross_entropy = 0.523586
Epoch 54
Loss = 6.3034e-01, PNorm = 36.9099, GNorm = 1.9821, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.547616
Epoch 55
Validation binary_cross_entropy = 0.522241
Epoch 56
Validation binary_cross_entropy = 0.522665
Epoch 57
Validation binary_cross_entropy = 0.548117
Epoch 58
Validation binary_cross_entropy = 0.558363
Epoch 59
Loss = 6.4409e-01, PNorm = 36.9642, GNorm = 2.1304, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.526611
Epoch 60
Validation binary_cross_entropy = 0.542720
Epoch 61
Validation binary_cross_entropy = 0.581880
Epoch 62
Validation binary_cross_entropy = 0.557039
Epoch 63
Validation binary_cross_entropy = 0.500821
Epoch 64
Loss = 5.8891e-01, PNorm = 37.0114, GNorm = 2.4837, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.464613
Epoch 65
Validation binary_cross_entropy = 0.489946
Epoch 66
Validation binary_cross_entropy = 0.524255
Epoch 67
Validation binary_cross_entropy = 0.533368
Epoch 68
Validation binary_cross_entropy = 0.501752
Epoch 69
Loss = 5.9674e-01, PNorm = 37.0580, GNorm = 1.3892, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.507469
Epoch 70
Validation binary_cross_entropy = 0.540383
Epoch 71
Validation binary_cross_entropy = 0.511983
Epoch 72
Validation binary_cross_entropy = 0.507980
Epoch 73
Validation binary_cross_entropy = 0.505125
Epoch 74
Loss = 6.2849e-01, PNorm = 37.1094, GNorm = 1.6884, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.501423
Epoch 75
Validation binary_cross_entropy = 0.516062
Epoch 76
Validation binary_cross_entropy = 0.503906
Epoch 77
Validation binary_cross_entropy = 0.513795
Epoch 78
Validation binary_cross_entropy = 0.501748
Epoch 79
Loss = 6.1521e-01, PNorm = 37.1509, GNorm = 1.5062, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.513248
Epoch 80
Validation binary_cross_entropy = 0.524209
Epoch 81
Validation binary_cross_entropy = 0.524203
Epoch 82
Validation binary_cross_entropy = 0.523019
Epoch 83
Validation binary_cross_entropy = 0.533378
Epoch 84
Loss = 6.3226e-01, PNorm = 37.1940, GNorm = 1.2008, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.540728
Epoch 85
Validation binary_cross_entropy = 0.543461
Epoch 86
Validation binary_cross_entropy = 0.518833
Epoch 87
Validation binary_cross_entropy = 0.513635
Epoch 88
Validation binary_cross_entropy = 0.523599
Epoch 89
Loss = 5.9518e-01, PNorm = 37.2329, GNorm = 1.2570, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.537010
Epoch 90
Validation binary_cross_entropy = 0.553327
Epoch 91
Validation binary_cross_entropy = 0.566343
Epoch 92
Validation binary_cross_entropy = 0.548122
Epoch 93
Validation binary_cross_entropy = 0.562777
Epoch 94
Loss = 5.8467e-01, PNorm = 37.2639, GNorm = 1.1151, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.524349
Epoch 95
Validation binary_cross_entropy = 0.509447
Epoch 96
Validation binary_cross_entropy = 0.519848
Epoch 97
Validation binary_cross_entropy = 0.521040
Epoch 98
Validation binary_cross_entropy = 0.546065
Epoch 99
Loss = 5.9052e-01, PNorm = 37.3022, GNorm = 1.2917, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.558842
Epoch 100
Validation binary_cross_entropy = 0.531196
Epoch 101
Validation binary_cross_entropy = 0.521819
Epoch 102
Validation binary_cross_entropy = 0.539682
Epoch 103
Validation binary_cross_entropy = 0.535437
Epoch 104
Loss = 5.9287e-01, PNorm = 37.3326, GNorm = 1.4972, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.525937
Epoch 105
Validation binary_cross_entropy = 0.536331
Epoch 106
Validation binary_cross_entropy = 0.541341
Epoch 107
Validation binary_cross_entropy = 0.531528
Epoch 108
Validation binary_cross_entropy = 0.521491
Epoch 109
Loss = 6.1050e-01, PNorm = 37.3655, GNorm = 1.1895, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.531990
Epoch 110
Validation binary_cross_entropy = 0.520485
Epoch 111
Validation binary_cross_entropy = 0.483616
Epoch 112
Validation binary_cross_entropy = 0.466129
Epoch 113
Validation binary_cross_entropy = 0.465617
Epoch 114
Loss = 6.0528e-01, PNorm = 37.4019, GNorm = 1.0002, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.500046
Epoch 115
Validation binary_cross_entropy = 0.513057
Epoch 116
Validation binary_cross_entropy = 0.504478
Epoch 117
Validation binary_cross_entropy = 0.493218
Epoch 118
Validation binary_cross_entropy = 0.482396
Epoch 119
Loss = 5.8486e-01, PNorm = 37.4354, GNorm = 1.4591, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.490340
Epoch 120
Validation binary_cross_entropy = 0.488470
Epoch 121
Validation binary_cross_entropy = 0.459638
Epoch 122
Validation binary_cross_entropy = 0.482860
Epoch 123
Validation binary_cross_entropy = 0.535258
Epoch 124
Loss = 5.9953e-01, PNorm = 37.4758, GNorm = 1.4155, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.460353
Epoch 125
Validation binary_cross_entropy = 0.413395
Epoch 126
Validation binary_cross_entropy = 0.424634
Epoch 127
Validation binary_cross_entropy = 0.469798
Epoch 128
Validation binary_cross_entropy = 0.583815
Epoch 129
Loss = 6.1094e-01, PNorm = 37.5198, GNorm = 2.1520, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.559223
Epoch 130
Validation binary_cross_entropy = 0.495470
Epoch 131
Validation binary_cross_entropy = 0.481218
Epoch 132
Validation binary_cross_entropy = 0.476074
Epoch 133
Validation binary_cross_entropy = 0.489602
Epoch 134
Loss = 5.5564e-01, PNorm = 37.5518, GNorm = 0.9410, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.538694
Epoch 135
Validation binary_cross_entropy = 0.598208
Epoch 136
Validation binary_cross_entropy = 0.598080
Epoch 137
Validation binary_cross_entropy = 0.564603
Epoch 138
Validation binary_cross_entropy = 0.534575
Epoch 139
Loss = 5.4961e-01, PNorm = 37.5810, GNorm = 1.1520, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.503477
Epoch 140
Validation binary_cross_entropy = 0.511569
Epoch 141
Validation binary_cross_entropy = 0.525551
Epoch 142
Validation binary_cross_entropy = 0.564903
Epoch 143
Validation binary_cross_entropy = 0.548999
Epoch 144
Loss = 6.2252e-01, PNorm = 37.6105, GNorm = 0.8672, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.567250
Epoch 145
Validation binary_cross_entropy = 0.572839
Epoch 146
Validation binary_cross_entropy = 0.591293
Epoch 147
Validation binary_cross_entropy = 0.571516
Epoch 148
Validation binary_cross_entropy = 0.536943
Epoch 149
Loss = 5.4837e-01, PNorm = 37.6483, GNorm = 1.0690, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.513527
Epoch 150
Validation binary_cross_entropy = 0.503092
Epoch 151
Validation binary_cross_entropy = 0.509460
Epoch 152
Validation binary_cross_entropy = 0.519744
Epoch 153
Validation binary_cross_entropy = 0.535363
Epoch 154
Loss = 5.9114e-01, PNorm = 37.6855, GNorm = 1.0126, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.551180
Epoch 155
Validation binary_cross_entropy = 0.580912
Epoch 156
Validation binary_cross_entropy = 0.585495
Epoch 157
Validation binary_cross_entropy = 0.555838
Epoch 158
Validation binary_cross_entropy = 0.508733
Epoch 159
Loss = 5.8722e-01, PNorm = 37.7175, GNorm = 1.2443, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.480871
Epoch 160
Validation binary_cross_entropy = 0.485148
Epoch 161
Validation binary_cross_entropy = 0.488876
Epoch 162
Validation binary_cross_entropy = 0.521924
Epoch 163
Validation binary_cross_entropy = 0.554419
Epoch 164
Loss = 6.1636e-01, PNorm = 37.7577, GNorm = 0.9905, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.580493
Epoch 165
Validation binary_cross_entropy = 0.587055
Epoch 166
Validation binary_cross_entropy = 0.557609
Epoch 167
Validation binary_cross_entropy = 0.525878
Epoch 168
Validation binary_cross_entropy = 0.496700
Epoch 169
Loss = 5.8291e-01, PNorm = 37.8018, GNorm = 1.3625, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.468943
Epoch 170
Validation binary_cross_entropy = 0.489861
Epoch 171
Validation binary_cross_entropy = 0.516578
Epoch 172
Validation binary_cross_entropy = 0.536811
Epoch 173
Validation binary_cross_entropy = 0.554184
Epoch 174
Loss = 6.2798e-01, PNorm = 37.8324, GNorm = 0.9686, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.570499
Epoch 175
Validation binary_cross_entropy = 0.567139
Epoch 176
Validation binary_cross_entropy = 0.552015
Epoch 177
Validation binary_cross_entropy = 0.569062
Epoch 178
Validation binary_cross_entropy = 0.558367
Epoch 179
Loss = 6.0943e-01, PNorm = 37.8643, GNorm = 1.0785, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.527790
Epoch 180
Validation binary_cross_entropy = 0.528196
Epoch 181
Validation binary_cross_entropy = 0.529220
Epoch 182
Validation binary_cross_entropy = 0.524392
Epoch 183
Validation binary_cross_entropy = 0.531632
Epoch 184
Loss = 5.7949e-01, PNorm = 37.8944, GNorm = 0.7592, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.553682
Epoch 185
Validation binary_cross_entropy = 0.557457
Epoch 186
Validation binary_cross_entropy = 0.552503
Epoch 187
Validation binary_cross_entropy = 0.525912
Epoch 188
Validation binary_cross_entropy = 0.495453
Epoch 189
Loss = 5.8039e-01, PNorm = 37.9267, GNorm = 0.9376, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.482307
Epoch 190
Validation binary_cross_entropy = 0.487544
Epoch 191
Validation binary_cross_entropy = 0.510237
Epoch 192
Validation binary_cross_entropy = 0.509903
Epoch 193
Validation binary_cross_entropy = 0.514605
Epoch 194
Loss = 5.8978e-01, PNorm = 37.9599, GNorm = 0.9136, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.522668
Epoch 195
Validation binary_cross_entropy = 0.529752
Epoch 196
Validation binary_cross_entropy = 0.557674
Epoch 197
Validation binary_cross_entropy = 0.567321
Epoch 198
Validation binary_cross_entropy = 0.556815
Epoch 199
Loss = 6.1950e-01, PNorm = 37.9889, GNorm = 0.9415, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.535936
Epoch 200
Validation binary_cross_entropy = 0.519476
Epoch 201
Validation binary_cross_entropy = 0.530751
Epoch 202
Validation binary_cross_entropy = 0.556441
Epoch 203
Validation binary_cross_entropy = 0.554583
Epoch 204
Loss = 5.7413e-01, PNorm = 38.0255, GNorm = 1.0351, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.527696
Epoch 205
Validation binary_cross_entropy = 0.515707
Epoch 206
Validation binary_cross_entropy = 0.523562
Epoch 207
Validation binary_cross_entropy = 0.540083
Epoch 208
Validation binary_cross_entropy = 0.548387
Epoch 209
Loss = 5.7131e-01, PNorm = 38.0556, GNorm = 0.6077, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.566522
Epoch 210
Validation binary_cross_entropy = 0.575844
Epoch 211
Validation binary_cross_entropy = 0.563760
Epoch 212
Validation binary_cross_entropy = 0.534118
Epoch 213
Validation binary_cross_entropy = 0.540977
Epoch 214
Loss = 6.1322e-01, PNorm = 38.0903, GNorm = 0.8010, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.559557
Epoch 215
Validation binary_cross_entropy = 0.566928
Epoch 216
Validation binary_cross_entropy = 0.586825
Epoch 217
Validation binary_cross_entropy = 0.595574
Epoch 218
Validation binary_cross_entropy = 0.581267
Epoch 219
Loss = 5.9471e-01, PNorm = 38.1213, GNorm = 0.7572, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.567205
Epoch 220
Validation binary_cross_entropy = 0.548782
Epoch 221
Validation binary_cross_entropy = 0.538718
Epoch 222
Validation binary_cross_entropy = 0.520506
Epoch 223
Validation binary_cross_entropy = 0.519445
Epoch 224
Loss = 5.9152e-01, PNorm = 38.1572, GNorm = 0.9446, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.511338
Epoch 225
Validation binary_cross_entropy = 0.529717
Epoch 226
Validation binary_cross_entropy = 0.557047
Epoch 227
Validation binary_cross_entropy = 0.562065
Epoch 228
Validation binary_cross_entropy = 0.557321
Epoch 229
Loss = 6.1344e-01, PNorm = 38.1846, GNorm = 1.1232, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.564294
Epoch 230
Validation binary_cross_entropy = 0.568523
Epoch 231
Validation binary_cross_entropy = 0.569594
Epoch 232
Validation binary_cross_entropy = 0.554839
Epoch 233
Validation binary_cross_entropy = 0.555396
Epoch 234
Loss = 5.8007e-01, PNorm = 38.2079, GNorm = 0.7247, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.545451
Epoch 235
Validation binary_cross_entropy = 0.532496
Epoch 236
Validation binary_cross_entropy = 0.520489
Epoch 237
Validation binary_cross_entropy = 0.524708
Epoch 238
Validation binary_cross_entropy = 0.555605
Epoch 239
Loss = 5.8835e-01, PNorm = 38.2271, GNorm = 0.6063, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.587420
Epoch 240
Validation binary_cross_entropy = 0.613946
Epoch 241
Validation binary_cross_entropy = 0.624380
Epoch 242
Validation binary_cross_entropy = 0.622735
Epoch 243
Validation binary_cross_entropy = 0.606956
Epoch 244
Loss = 5.8158e-01, PNorm = 38.2593, GNorm = 0.6757, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.591728
Epoch 245
Validation binary_cross_entropy = 0.567768
Epoch 246
Validation binary_cross_entropy = 0.546930
Epoch 247
Validation binary_cross_entropy = 0.530389
Epoch 248
Validation binary_cross_entropy = 0.538337
Epoch 249
Loss = 6.0769e-01, PNorm = 38.2957, GNorm = 0.7043, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.552135
Epoch 250
Validation binary_cross_entropy = 0.576190
Epoch 251
Validation binary_cross_entropy = 0.593250
Epoch 252
Validation binary_cross_entropy = 0.598494
Epoch 253
Validation binary_cross_entropy = 0.599411
Epoch 254
Loss = 5.7319e-01, PNorm = 38.3186, GNorm = 0.6881, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.597522
Epoch 255
Validation binary_cross_entropy = 0.592830
Epoch 256
Validation binary_cross_entropy = 0.599384
Epoch 257
Validation binary_cross_entropy = 0.602021
Epoch 258
Validation binary_cross_entropy = 0.612093
Epoch 259
Loss = 5.8079e-01, PNorm = 38.3515, GNorm = 0.7507, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.612396
Epoch 260
Validation binary_cross_entropy = 0.602800
Epoch 261
Validation binary_cross_entropy = 0.586192
Epoch 262
Validation binary_cross_entropy = 0.586260
Epoch 263
Validation binary_cross_entropy = 0.566298
Epoch 264
Loss = 6.4377e-01, PNorm = 38.3784, GNorm = 0.8138, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.558076
Epoch 265
Validation binary_cross_entropy = 0.539940
Epoch 266
Validation binary_cross_entropy = 0.501498
Epoch 267
Validation binary_cross_entropy = 0.521134
Epoch 268
Validation binary_cross_entropy = 0.584296
Epoch 269
Loss = 5.8711e-01, PNorm = 38.3986, GNorm = 0.7396, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.624992
Epoch 270
Validation binary_cross_entropy = 0.656317
Epoch 271
Validation binary_cross_entropy = 0.658212
Epoch 272
Validation binary_cross_entropy = 0.643411
Epoch 273
Validation binary_cross_entropy = 0.620583
Epoch 274
Loss = 5.6871e-01, PNorm = 38.4126, GNorm = 0.6286, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.602365
Epoch 275
Validation binary_cross_entropy = 0.585890
Epoch 276
Validation binary_cross_entropy = 0.568168
Epoch 277
Validation binary_cross_entropy = 0.555639
Epoch 278
Validation binary_cross_entropy = 0.560132
Epoch 279
Loss = 5.6435e-01, PNorm = 38.4410, GNorm = 0.9621, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.564589
Epoch 280
Validation binary_cross_entropy = 0.586343
Epoch 281
Validation binary_cross_entropy = 0.613588
Epoch 282
Validation binary_cross_entropy = 0.640037
Epoch 283
Validation binary_cross_entropy = 0.653952
Epoch 284
Loss = 6.2330e-01, PNorm = 38.4751, GNorm = 0.7933, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.633315
Epoch 285
Validation binary_cross_entropy = 0.620232
Epoch 286
Validation binary_cross_entropy = 0.621746
Epoch 287
Validation binary_cross_entropy = 0.615399
Epoch 288
Validation binary_cross_entropy = 0.611144
Epoch 289
Loss = 6.1208e-01, PNorm = 38.5070, GNorm = 1.0044, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.606671
Epoch 290
Validation binary_cross_entropy = 0.615518
Epoch 291
Validation binary_cross_entropy = 0.616406
Epoch 292
Validation binary_cross_entropy = 0.616403
Epoch 293
Validation binary_cross_entropy = 0.605983
Epoch 294
Loss = 5.7274e-01, PNorm = 38.5409, GNorm = 0.6753, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.589693
Epoch 295
Validation binary_cross_entropy = 0.569547
Epoch 296
Validation binary_cross_entropy = 0.551282
Epoch 297
Validation binary_cross_entropy = 0.538237
Epoch 298
Validation binary_cross_entropy = 0.542541
Epoch 299
Loss = 5.8256e-01, PNorm = 38.5763, GNorm = 0.7849, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.563241
Model 0 best validation binary_cross_entropy = 0.292323 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.242730
Ensemble test binary_cross_entropy = 0.242730
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.343403
Epoch 1
Validation binary_cross_entropy = 0.292358
Epoch 2
Validation binary_cross_entropy = 0.345813
Epoch 3
Validation binary_cross_entropy = 0.899165
Epoch 4
Loss = 8.2902e-01, PNorm = 36.3709, GNorm = 8.5627, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.585600
Epoch 5
Validation binary_cross_entropy = 0.292050
Epoch 6
Validation binary_cross_entropy = 0.303023
Epoch 7
Validation binary_cross_entropy = 0.626996
Epoch 8
Validation binary_cross_entropy = 0.754653
Epoch 9
Loss = 6.4145e-01, PNorm = 36.4436, GNorm = 3.3737, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.353788
Epoch 10
Validation binary_cross_entropy = 0.347475
Epoch 11
Validation binary_cross_entropy = 0.436285
Epoch 12
Validation binary_cross_entropy = 0.486491
Epoch 13
Validation binary_cross_entropy = 0.466893
Epoch 14
Loss = 7.1655e-01, PNorm = 36.5071, GNorm = 2.7379, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.496616
Epoch 15
Validation binary_cross_entropy = 0.493282
Epoch 16
Validation binary_cross_entropy = 0.442232
Epoch 17
Validation binary_cross_entropy = 0.477517
Epoch 18
Validation binary_cross_entropy = 0.462853
Epoch 19
Loss = 6.9987e-01, PNorm = 36.5651, GNorm = 2.6149, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.533592
Epoch 20
Validation binary_cross_entropy = 0.553612
Epoch 21
Validation binary_cross_entropy = 0.489196
Epoch 22
Validation binary_cross_entropy = 0.370071
Epoch 23
Validation binary_cross_entropy = 0.361208
Epoch 24
Loss = 6.1595e-01, PNorm = 36.6275, GNorm = 2.7627, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.539271
Epoch 25
Validation binary_cross_entropy = 0.515838
Epoch 26
Validation binary_cross_entropy = 0.363765
Epoch 27
Validation binary_cross_entropy = 0.417896
Epoch 28
Validation binary_cross_entropy = 0.665004
Epoch 29
Loss = 7.0943e-01, PNorm = 36.6807, GNorm = 4.0158, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.602964
Epoch 30
Validation binary_cross_entropy = 0.420326
Epoch 31
Validation binary_cross_entropy = 0.436922
Epoch 32
Validation binary_cross_entropy = 0.557793
Epoch 33
Validation binary_cross_entropy = 0.550461
Epoch 34
Loss = 6.2622e-01, PNorm = 36.7336, GNorm = 2.1519, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.456534
Epoch 35
Validation binary_cross_entropy = 0.447558
Epoch 36
Validation binary_cross_entropy = 0.510322
Epoch 37
Validation binary_cross_entropy = 0.526915
Epoch 38
Validation binary_cross_entropy = 0.508085
Epoch 39
Loss = 6.4005e-01, PNorm = 36.7840, GNorm = 1.7340, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.481516
Epoch 40
Validation binary_cross_entropy = 0.473629
Epoch 41
Validation binary_cross_entropy = 0.564007
Epoch 42
Validation binary_cross_entropy = 0.647046
Epoch 43
Validation binary_cross_entropy = 0.666216
Epoch 44
Loss = 6.2785e-01, PNorm = 36.8364, GNorm = 1.7010, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.506789
Epoch 45
Validation binary_cross_entropy = 0.448392
Epoch 46
Validation binary_cross_entropy = 0.470450
Epoch 47
Validation binary_cross_entropy = 0.605393
Epoch 48
Validation binary_cross_entropy = 0.570992
Epoch 49
Loss = 6.7867e-01, PNorm = 36.8876, GNorm = 1.7488, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.530889
Epoch 50
Validation binary_cross_entropy = 0.459768
Epoch 51
Validation binary_cross_entropy = 0.433915
Epoch 52
Validation binary_cross_entropy = 0.481086
Epoch 53
Validation binary_cross_entropy = 0.542134
Epoch 54
Loss = 6.6952e-01, PNorm = 36.9387, GNorm = 2.0413, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.589215
Epoch 55
Validation binary_cross_entropy = 0.539493
Epoch 56
Validation binary_cross_entropy = 0.493235
Epoch 57
Validation binary_cross_entropy = 0.465329
Epoch 58
Validation binary_cross_entropy = 0.466136
Epoch 59
Loss = 5.9283e-01, PNorm = 36.9930, GNorm = 1.5904, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.535448
Epoch 60
Validation binary_cross_entropy = 0.628935
Epoch 61
Validation binary_cross_entropy = 0.586933
Epoch 62
Validation binary_cross_entropy = 0.493327
Epoch 63
Validation binary_cross_entropy = 0.487830
Epoch 64
Loss = 5.9517e-01, PNorm = 37.0404, GNorm = 1.3715, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.542792
Epoch 65
Validation binary_cross_entropy = 0.597062
Epoch 66
Validation binary_cross_entropy = 0.590055
Epoch 67
Validation binary_cross_entropy = 0.529049
Epoch 68
Validation binary_cross_entropy = 0.498738
Epoch 69
Loss = 5.9133e-01, PNorm = 37.0904, GNorm = 1.5215, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.504419
Epoch 70
Validation binary_cross_entropy = 0.565453
Epoch 71
Validation binary_cross_entropy = 0.569208
Epoch 72
Validation binary_cross_entropy = 0.513466
Epoch 73
Validation binary_cross_entropy = 0.487613
Epoch 74
Loss = 6.1242e-01, PNorm = 37.1378, GNorm = 1.7642, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.484391
Epoch 75
Validation binary_cross_entropy = 0.488971
Epoch 76
Validation binary_cross_entropy = 0.519328
Epoch 77
Validation binary_cross_entropy = 0.538863
Epoch 78
Validation binary_cross_entropy = 0.549254
Epoch 79
Loss = 5.8324e-01, PNorm = 37.1720, GNorm = 1.3112, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.515844
Epoch 80
Validation binary_cross_entropy = 0.467752
Epoch 81
Validation binary_cross_entropy = 0.451659
Epoch 82
Validation binary_cross_entropy = 0.458840
Epoch 83
Validation binary_cross_entropy = 0.493328
Epoch 84
Loss = 6.0428e-01, PNorm = 37.2152, GNorm = 1.3611, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.537104
Epoch 85
Validation binary_cross_entropy = 0.563482
Epoch 86
Validation binary_cross_entropy = 0.544741
Epoch 87
Validation binary_cross_entropy = 0.486423
Epoch 88
Validation binary_cross_entropy = 0.459032
Epoch 89
Loss = 5.8961e-01, PNorm = 37.2576, GNorm = 1.2344, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.453141
Epoch 90
Validation binary_cross_entropy = 0.500433
Epoch 91
Validation binary_cross_entropy = 0.552384
Epoch 92
Validation binary_cross_entropy = 0.569210
Epoch 93
Validation binary_cross_entropy = 0.530372
Epoch 94
Loss = 6.3231e-01, PNorm = 37.3016, GNorm = 1.0897, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.485401
Epoch 95
Validation binary_cross_entropy = 0.479412
Epoch 96
Validation binary_cross_entropy = 0.474565
Epoch 97
Validation binary_cross_entropy = 0.492950
Epoch 98
Validation binary_cross_entropy = 0.528413
Epoch 99
Loss = 5.6139e-01, PNorm = 37.3409, GNorm = 1.5734, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.550858
Epoch 100
Validation binary_cross_entropy = 0.483518
Epoch 101
Validation binary_cross_entropy = 0.448815
Epoch 102
Validation binary_cross_entropy = 0.439971
Epoch 103
Validation binary_cross_entropy = 0.431131
Epoch 104
Loss = 6.2680e-01, PNorm = 37.3930, GNorm = 1.8671, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.455848
Epoch 105
Validation binary_cross_entropy = 0.518524
Epoch 106
Validation binary_cross_entropy = 0.505977
Epoch 107
Validation binary_cross_entropy = 0.448351
Epoch 108
Validation binary_cross_entropy = 0.436127
Epoch 109
Loss = 5.8790e-01, PNorm = 37.4377, GNorm = 1.5465, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.493497
Epoch 110
Validation binary_cross_entropy = 0.577997
Epoch 111
Validation binary_cross_entropy = 0.636066
Epoch 112
Validation binary_cross_entropy = 0.627475
Epoch 113
Validation binary_cross_entropy = 0.567699
Epoch 114
Loss = 5.8421e-01, PNorm = 37.4885, GNorm = 1.1470, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.507745
Epoch 115
Validation binary_cross_entropy = 0.474653
Epoch 116
Validation binary_cross_entropy = 0.493469
Epoch 117
Validation binary_cross_entropy = 0.512595
Epoch 118
Validation binary_cross_entropy = 0.527880
Epoch 119
Loss = 6.2188e-01, PNorm = 37.5349, GNorm = 0.9963, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.571070
Epoch 120
Validation binary_cross_entropy = 0.614850
Epoch 121
Validation binary_cross_entropy = 0.586325
Epoch 122
Validation binary_cross_entropy = 0.543695
Epoch 123
Validation binary_cross_entropy = 0.495815
Epoch 124
Loss = 5.9542e-01, PNorm = 37.5799, GNorm = 1.4925, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.479379
Epoch 125
Validation binary_cross_entropy = 0.501438
Epoch 126
Validation binary_cross_entropy = 0.500076
Epoch 127
Validation binary_cross_entropy = 0.512648
Epoch 128
Validation binary_cross_entropy = 0.524708
Epoch 129
Loss = 5.8440e-01, PNorm = 37.6308, GNorm = 1.0971, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.501023
Epoch 130
Validation binary_cross_entropy = 0.488364
Epoch 131
Validation binary_cross_entropy = 0.469189
Epoch 132
Validation binary_cross_entropy = 0.449587
Epoch 133
Validation binary_cross_entropy = 0.452342
Epoch 134
Loss = 6.2395e-01, PNorm = 37.6732, GNorm = 1.0406, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.502841
Epoch 135
Validation binary_cross_entropy = 0.566974
Epoch 136
Validation binary_cross_entropy = 0.591256
Epoch 137
Validation binary_cross_entropy = 0.582107
Epoch 138
Validation binary_cross_entropy = 0.559635
Epoch 139
Loss = 5.6468e-01, PNorm = 37.7205, GNorm = 1.0168, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.528707
Epoch 140
Validation binary_cross_entropy = 0.524066
Epoch 141
Validation binary_cross_entropy = 0.511848
Epoch 142
Validation binary_cross_entropy = 0.524972
Epoch 143
Validation binary_cross_entropy = 0.529464
Epoch 144
Loss = 5.7248e-01, PNorm = 37.7634, GNorm = 0.9025, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.542597
Epoch 145
Validation binary_cross_entropy = 0.541166
Epoch 146
Validation binary_cross_entropy = 0.550131
Epoch 147
Validation binary_cross_entropy = 0.554431
Epoch 148
Validation binary_cross_entropy = 0.542950
Epoch 149
Loss = 6.0047e-01, PNorm = 37.8053, GNorm = 1.2550, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.506046
Epoch 150
Validation binary_cross_entropy = 0.476008
Epoch 151
Validation binary_cross_entropy = 0.479200
Epoch 152
Validation binary_cross_entropy = 0.501779
Epoch 153
Validation binary_cross_entropy = 0.540518
Epoch 154
Loss = 5.9597e-01, PNorm = 37.8425, GNorm = 0.9627, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.541243
Epoch 155
Validation binary_cross_entropy = 0.549918
Epoch 156
Validation binary_cross_entropy = 0.553950
Epoch 157
Validation binary_cross_entropy = 0.553339
Epoch 158
Validation binary_cross_entropy = 0.557231
Epoch 159
Loss = 5.8693e-01, PNorm = 37.8776, GNorm = 0.8409, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.542154
Epoch 160
Validation binary_cross_entropy = 0.549987
Epoch 161
Validation binary_cross_entropy = 0.549500
Epoch 162
Validation binary_cross_entropy = 0.555310
Epoch 163
Validation binary_cross_entropy = 0.563357
Epoch 164
Loss = 6.1685e-01, PNorm = 37.9079, GNorm = 0.8323, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.559535
Epoch 165
Validation binary_cross_entropy = 0.570180
Epoch 166
Validation binary_cross_entropy = 0.547634
Epoch 167
Validation binary_cross_entropy = 0.518851
Epoch 168
Validation binary_cross_entropy = 0.487704
Epoch 169
Loss = 5.8483e-01, PNorm = 37.9351, GNorm = 0.9417, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.481190
Epoch 170
Validation binary_cross_entropy = 0.480521
Epoch 171
Validation binary_cross_entropy = 0.490811
Epoch 172
Validation binary_cross_entropy = 0.476090
Epoch 173
Validation binary_cross_entropy = 0.499380
Epoch 174
Loss = 6.1987e-01, PNorm = 37.9658, GNorm = 1.1857, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.536354
Epoch 175
Validation binary_cross_entropy = 0.561908
Epoch 176
Validation binary_cross_entropy = 0.558636
Epoch 177
Validation binary_cross_entropy = 0.548629
Epoch 178
Validation binary_cross_entropy = 0.530440
Epoch 179
Loss = 6.1649e-01, PNorm = 38.0025, GNorm = 1.0374, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.516899
Epoch 180
Validation binary_cross_entropy = 0.508072
Epoch 181
Validation binary_cross_entropy = 0.502639
Epoch 182
Validation binary_cross_entropy = 0.509468
Epoch 183
Validation binary_cross_entropy = 0.533777
Epoch 184
Loss = 5.7618e-01, PNorm = 38.0331, GNorm = 1.0272, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.543230
Epoch 185
Validation binary_cross_entropy = 0.530134
Epoch 186
Validation binary_cross_entropy = 0.524712
Epoch 187
Validation binary_cross_entropy = 0.529279
Epoch 188
Validation binary_cross_entropy = 0.538964
Epoch 189
Loss = 6.2350e-01, PNorm = 38.0638, GNorm = 1.3863, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.576197
Epoch 190
Validation binary_cross_entropy = 0.571110
Epoch 191
Validation binary_cross_entropy = 0.529148
Epoch 192
Validation binary_cross_entropy = 0.476857
Epoch 193
Validation binary_cross_entropy = 0.472366
Epoch 194
Loss = 6.1740e-01, PNorm = 38.1143, GNorm = 1.2164, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.520177
Epoch 195
Validation binary_cross_entropy = 0.578397
Epoch 196
Validation binary_cross_entropy = 0.651537
Epoch 197
Validation binary_cross_entropy = 0.662496
Epoch 198
Validation binary_cross_entropy = 0.620213
Epoch 199
Loss = 5.8630e-01, PNorm = 38.1594, GNorm = 1.0939, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.580116
Epoch 200
Validation binary_cross_entropy = 0.529898
Epoch 201
Validation binary_cross_entropy = 0.532323
Epoch 202
Validation binary_cross_entropy = 0.578848
Epoch 203
Validation binary_cross_entropy = 0.632669
Epoch 204
Loss = 6.3239e-01, PNorm = 38.2065, GNorm = 1.1216, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.615808
Epoch 205
Validation binary_cross_entropy = 0.587931
Epoch 206
Validation binary_cross_entropy = 0.565104
Epoch 207
Validation binary_cross_entropy = 0.548594
Epoch 208
Validation binary_cross_entropy = 0.558840
Epoch 209
Loss = 5.7100e-01, PNorm = 38.2458, GNorm = 0.7956, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.557010
Epoch 210
Validation binary_cross_entropy = 0.551202
Epoch 211
Validation binary_cross_entropy = 0.543256
Epoch 212
Validation binary_cross_entropy = 0.545430
Epoch 213
Validation binary_cross_entropy = 0.548912
Epoch 214
Loss = 5.8753e-01, PNorm = 38.2755, GNorm = 1.1691, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.536018
Epoch 215
Validation binary_cross_entropy = 0.545168
Epoch 216
Validation binary_cross_entropy = 0.548276
Epoch 217
Validation binary_cross_entropy = 0.551608
Epoch 218
Validation binary_cross_entropy = 0.555313
Epoch 219
Loss = 5.8773e-01, PNorm = 38.3068, GNorm = 1.1290, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.572708
Epoch 220
Validation binary_cross_entropy = 0.565264
Epoch 221
Validation binary_cross_entropy = 0.535892
Epoch 222
Validation binary_cross_entropy = 0.509840
Epoch 223
Validation binary_cross_entropy = 0.488565
Epoch 224
Loss = 6.0646e-01, PNorm = 38.3478, GNorm = 0.8072, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.499242
Epoch 225
Validation binary_cross_entropy = 0.514573
Epoch 226
Validation binary_cross_entropy = 0.554792
Epoch 227
Validation binary_cross_entropy = 0.587022
Epoch 228
Validation binary_cross_entropy = 0.613956
Epoch 229
Loss = 5.8951e-01, PNorm = 38.3833, GNorm = 0.8372, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.610164
Epoch 230
Validation binary_cross_entropy = 0.577115
Epoch 231
Validation binary_cross_entropy = 0.517818
Epoch 232
Validation binary_cross_entropy = 0.486306
Epoch 233
Validation binary_cross_entropy = 0.546308
Epoch 234
Loss = 5.5155e-01, PNorm = 38.4222, GNorm = 1.4772, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.559771
Epoch 235
Validation binary_cross_entropy = 0.518071
Epoch 236
Validation binary_cross_entropy = 0.489739
Epoch 237
Validation binary_cross_entropy = 0.482041
Epoch 238
Validation binary_cross_entropy = 0.518456
Epoch 239
Loss = 6.7209e-01, PNorm = 38.4562, GNorm = 1.6653, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.565454
Epoch 240
Validation binary_cross_entropy = 0.587151
Epoch 241
Validation binary_cross_entropy = 0.574092
Epoch 242
Validation binary_cross_entropy = 0.552484
Epoch 243
Validation binary_cross_entropy = 0.529264
Epoch 244
Loss = 6.3237e-01, PNorm = 38.4985, GNorm = 1.0846, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.510355
Epoch 245
Validation binary_cross_entropy = 0.497468
Epoch 246
Validation binary_cross_entropy = 0.491526
Epoch 247
Validation binary_cross_entropy = 0.488587
Epoch 248
Validation binary_cross_entropy = 0.522356
Epoch 249
Loss = 5.4869e-01, PNorm = 38.5327, GNorm = 1.0182, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.537043
Epoch 250
Validation binary_cross_entropy = 0.545696
Epoch 251
Validation binary_cross_entropy = 0.566629
Epoch 252
Validation binary_cross_entropy = 0.575533
Epoch 253
Validation binary_cross_entropy = 0.583480
Epoch 254
Loss = 5.5507e-01, PNorm = 38.5563, GNorm = 0.7159, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.570989
Epoch 255
Validation binary_cross_entropy = 0.553267
Epoch 256
Validation binary_cross_entropy = 0.531796
Epoch 257
Validation binary_cross_entropy = 0.524131
Epoch 258
Validation binary_cross_entropy = 0.528211
Epoch 259
Loss = 5.9528e-01, PNorm = 38.5849, GNorm = 0.8313, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.532474
Epoch 260
Validation binary_cross_entropy = 0.541989
Epoch 261
Validation binary_cross_entropy = 0.538170
Epoch 262
Validation binary_cross_entropy = 0.537030
Epoch 263
Validation binary_cross_entropy = 0.534925
Epoch 264
Loss = 5.6296e-01, PNorm = 38.6108, GNorm = 0.6668, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.532462
Epoch 265
Validation binary_cross_entropy = 0.530972
Epoch 266
Validation binary_cross_entropy = 0.533958
Epoch 267
Validation binary_cross_entropy = 0.540927
Epoch 268
Validation binary_cross_entropy = 0.552113
Epoch 269
Loss = 5.8012e-01, PNorm = 38.6452, GNorm = 0.7558, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.559765
Epoch 270
Validation binary_cross_entropy = 0.554862
Epoch 271
Validation binary_cross_entropy = 0.555577
Epoch 272
Validation binary_cross_entropy = 0.559740
Epoch 273
Validation binary_cross_entropy = 0.551416
Epoch 274
Loss = 5.9979e-01, PNorm = 38.6837, GNorm = 0.8678, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.539054
Epoch 275
Validation binary_cross_entropy = 0.526415
Epoch 276
Validation binary_cross_entropy = 0.512482
Epoch 277
Validation binary_cross_entropy = 0.503910
Epoch 278
Validation binary_cross_entropy = 0.522175
Epoch 279
Loss = 5.7436e-01, PNorm = 38.7186, GNorm = 0.9658, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.540984
Epoch 280
Validation binary_cross_entropy = 0.544435
Epoch 281
Validation binary_cross_entropy = 0.523524
Epoch 282
Validation binary_cross_entropy = 0.525104
Epoch 283
Validation binary_cross_entropy = 0.527023
Epoch 284
Loss = 5.7764e-01, PNorm = 38.7554, GNorm = 0.8878, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.532519
Epoch 285
Validation binary_cross_entropy = 0.538804
Epoch 286
Validation binary_cross_entropy = 0.538862
Epoch 287
Validation binary_cross_entropy = 0.525410
Epoch 288
Validation binary_cross_entropy = 0.511110
Epoch 289
Loss = 5.6085e-01, PNorm = 38.7913, GNorm = 0.9220, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.502304
Epoch 290
Validation binary_cross_entropy = 0.502016
Epoch 291
Validation binary_cross_entropy = 0.515553
Epoch 292
Validation binary_cross_entropy = 0.526148
Epoch 293
Validation binary_cross_entropy = 0.560275
Epoch 294
Loss = 5.8678e-01, PNorm = 38.8236, GNorm = 0.7897, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.587789
Epoch 295
Validation binary_cross_entropy = 0.597601
Epoch 296
Validation binary_cross_entropy = 0.582040
Epoch 297
Validation binary_cross_entropy = 0.557711
Epoch 298
Validation binary_cross_entropy = 0.548313
Epoch 299
Loss = 5.5145e-01, PNorm = 38.8661, GNorm = 0.8960, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.544254
Model 0 best validation binary_cross_entropy = 0.292050 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.241346
Ensemble test binary_cross_entropy = 0.241346
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.339934
Epoch 1
Validation binary_cross_entropy = 0.293521
Epoch 2
Validation binary_cross_entropy = 0.359689
Epoch 3
Validation binary_cross_entropy = 1.140460
Epoch 4
Loss = 9.1817e-01, PNorm = 36.3707, GNorm = 9.5294, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.825878
Epoch 5
Validation binary_cross_entropy = 0.291459
Epoch 6
Validation binary_cross_entropy = 0.291405
Epoch 7
Validation binary_cross_entropy = 0.551960
Epoch 8
Validation binary_cross_entropy = 1.420901
Epoch 9
Loss = 8.7125e-01, PNorm = 36.4323, GNorm = 4.3737, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.670983
Epoch 10
Validation binary_cross_entropy = 0.338252
Epoch 11
Validation binary_cross_entropy = 0.308866
Epoch 12
Validation binary_cross_entropy = 0.479959
Epoch 13
Validation binary_cross_entropy = 0.860645
Epoch 14
Loss = 6.9043e-01, PNorm = 36.5048, GNorm = 3.1851, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.600420
Epoch 15
Validation binary_cross_entropy = 0.403534
Epoch 16
Validation binary_cross_entropy = 0.395433
Epoch 17
Validation binary_cross_entropy = 0.495548
Epoch 18
Validation binary_cross_entropy = 0.632855
Epoch 19
Loss = 6.5379e-01, PNorm = 36.5676, GNorm = 4.1459, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.676313
Epoch 20
Validation binary_cross_entropy = 0.465462
Epoch 21
Validation binary_cross_entropy = 0.389661
Epoch 22
Validation binary_cross_entropy = 0.403189
Epoch 23
Validation binary_cross_entropy = 0.501582
Epoch 24
Loss = 6.0042e-01, PNorm = 36.6193, GNorm = 2.0901, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.572733
Epoch 25
Validation binary_cross_entropy = 0.539972
Epoch 26
Validation binary_cross_entropy = 0.501816
Epoch 27
Validation binary_cross_entropy = 0.460054
Epoch 28
Validation binary_cross_entropy = 0.465291
Epoch 29
Loss = 6.1025e-01, PNorm = 36.6692, GNorm = 2.1217, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.464377
Epoch 30
Validation binary_cross_entropy = 0.447902
Epoch 31
Validation binary_cross_entropy = 0.475700
Epoch 32
Validation binary_cross_entropy = 0.489993
Epoch 33
Validation binary_cross_entropy = 0.468979
Epoch 34
Loss = 6.4850e-01, PNorm = 36.7190, GNorm = 1.5065, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.509376
Epoch 35
Validation binary_cross_entropy = 0.547127
Epoch 36
Validation binary_cross_entropy = 0.550756
Epoch 37
Validation binary_cross_entropy = 0.461188
Epoch 38
Validation binary_cross_entropy = 0.430490
Epoch 39
Loss = 6.7993e-01, PNorm = 36.7650, GNorm = 1.6111, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.541938
Epoch 40
Validation binary_cross_entropy = 0.603338
Epoch 41
Validation binary_cross_entropy = 0.514941
Epoch 42
Validation binary_cross_entropy = 0.458642
Epoch 43
Validation binary_cross_entropy = 0.437702
Epoch 44
Loss = 6.3069e-01, PNorm = 36.8161, GNorm = 1.4997, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.495742
Epoch 45
Validation binary_cross_entropy = 0.553263
Epoch 46
Validation binary_cross_entropy = 0.559519
Epoch 47
Validation binary_cross_entropy = 0.490797
Epoch 48
Validation binary_cross_entropy = 0.527694
Epoch 49
Loss = 5.7893e-01, PNorm = 36.8671, GNorm = 1.4895, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.553284
Epoch 50
Validation binary_cross_entropy = 0.545350
Epoch 51
Validation binary_cross_entropy = 0.489158
Epoch 52
Validation binary_cross_entropy = 0.502629
Epoch 53
Validation binary_cross_entropy = 0.549300
Epoch 54
Loss = 6.1039e-01, PNorm = 36.9150, GNorm = 1.7742, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.648068
Epoch 55
Validation binary_cross_entropy = 0.695894
Epoch 56
Validation binary_cross_entropy = 0.540342
Epoch 57
Validation binary_cross_entropy = 0.473993
Epoch 58
Validation binary_cross_entropy = 0.440199
Epoch 59
Loss = 6.3419e-01, PNorm = 36.9583, GNorm = 1.4550, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.473244
Epoch 60
Validation binary_cross_entropy = 0.523034
Epoch 61
Validation binary_cross_entropy = 0.584148
Epoch 62
Validation binary_cross_entropy = 0.603143
Epoch 63
Validation binary_cross_entropy = 0.573825
Epoch 64
Loss = 5.9307e-01, PNorm = 37.0172, GNorm = 1.3610, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.557254
Epoch 65
Validation binary_cross_entropy = 0.520223
Epoch 66
Validation binary_cross_entropy = 0.490400
Epoch 67
Validation binary_cross_entropy = 0.502302
Epoch 68
Validation binary_cross_entropy = 0.492563
Epoch 69
Loss = 5.7772e-01, PNorm = 37.0625, GNorm = 1.4014, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.471239
Epoch 70
Validation binary_cross_entropy = 0.461587
Epoch 71
Validation binary_cross_entropy = 0.500085
Epoch 72
Validation binary_cross_entropy = 0.530465
Epoch 73
Validation binary_cross_entropy = 0.502985
Epoch 74
Loss = 5.7725e-01, PNorm = 37.1018, GNorm = 1.2343, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.455417
Epoch 75
Validation binary_cross_entropy = 0.483978
Epoch 76
Validation binary_cross_entropy = 0.516612
Epoch 77
Validation binary_cross_entropy = 0.484879
Epoch 78
Validation binary_cross_entropy = 0.450039
Epoch 79
Loss = 6.5257e-01, PNorm = 37.1372, GNorm = 1.1718, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.481769
Epoch 80
Validation binary_cross_entropy = 0.542090
Epoch 81
Validation binary_cross_entropy = 0.615122
Epoch 82
Validation binary_cross_entropy = 0.561570
Epoch 83
Validation binary_cross_entropy = 0.475748
Epoch 84
Loss = 6.4620e-01, PNorm = 37.1794, GNorm = 1.3652, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.518004
Epoch 85
Validation binary_cross_entropy = 0.594551
Epoch 86
Validation binary_cross_entropy = 0.583500
Epoch 87
Validation binary_cross_entropy = 0.509500
Epoch 88
Validation binary_cross_entropy = 0.432921
Epoch 89
Loss = 6.6791e-01, PNorm = 37.2161, GNorm = 1.7253, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.454160
Epoch 90
Validation binary_cross_entropy = 0.527828
Epoch 91
Validation binary_cross_entropy = 0.616347
Epoch 92
Validation binary_cross_entropy = 0.694792
Epoch 93
Validation binary_cross_entropy = 0.600285
Epoch 94
Loss = 6.0657e-01, PNorm = 37.2573, GNorm = 1.1185, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.521618
Epoch 95
Validation binary_cross_entropy = 0.474386
Epoch 96
Validation binary_cross_entropy = 0.465787
Epoch 97
Validation binary_cross_entropy = 0.470800
Epoch 98
Validation binary_cross_entropy = 0.502193
Epoch 99
Loss = 5.9884e-01, PNorm = 37.2910, GNorm = 1.2508, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.523113
Epoch 100
Validation binary_cross_entropy = 0.547896
Epoch 101
Validation binary_cross_entropy = 0.538400
Epoch 102
Validation binary_cross_entropy = 0.512213
Epoch 103
Validation binary_cross_entropy = 0.497142
Epoch 104
Loss = 6.2185e-01, PNorm = 37.3227, GNorm = 1.1000, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.522169
Epoch 105
Validation binary_cross_entropy = 0.558487
Epoch 106
Validation binary_cross_entropy = 0.564143
Epoch 107
Validation binary_cross_entropy = 0.565662
Epoch 108
Validation binary_cross_entropy = 0.549839
Epoch 109
Loss = 5.9153e-01, PNorm = 37.3536, GNorm = 1.1291, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.511810
Epoch 110
Validation binary_cross_entropy = 0.490015
Epoch 111
Validation binary_cross_entropy = 0.476235
Epoch 112
Validation binary_cross_entropy = 0.489739
Epoch 113
Validation binary_cross_entropy = 0.481191
Epoch 114
Loss = 6.4793e-01, PNorm = 37.3996, GNorm = 1.3801, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.499665
Epoch 115
Validation binary_cross_entropy = 0.480417
Epoch 116
Validation binary_cross_entropy = 0.493989
Epoch 117
Validation binary_cross_entropy = 0.524719
Epoch 118
Validation binary_cross_entropy = 0.547999
Epoch 119
Loss = 5.8633e-01, PNorm = 37.4405, GNorm = 1.0441, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.534858
Epoch 120
Validation binary_cross_entropy = 0.543158
Epoch 121
Validation binary_cross_entropy = 0.507437
Epoch 122
Validation binary_cross_entropy = 0.531688
Epoch 123
Validation binary_cross_entropy = 0.553316
Epoch 124
Loss = 6.0721e-01, PNorm = 37.4788, GNorm = 1.3103, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.491125
Epoch 125
Validation binary_cross_entropy = 0.460483
Epoch 126
Validation binary_cross_entropy = 0.473911
Epoch 127
Validation binary_cross_entropy = 0.524230
Epoch 128
Validation binary_cross_entropy = 0.546745
Epoch 129
Loss = 5.7662e-01, PNorm = 37.5095, GNorm = 1.2890, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.539944
Epoch 130
Validation binary_cross_entropy = 0.515400
Epoch 131
Validation binary_cross_entropy = 0.482631
Epoch 132
Validation binary_cross_entropy = 0.492986
Epoch 133
Validation binary_cross_entropy = 0.491775
Epoch 134
Loss = 5.9251e-01, PNorm = 37.5386, GNorm = 1.3389, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.493108
Epoch 135
Validation binary_cross_entropy = 0.467385
Epoch 136
Validation binary_cross_entropy = 0.483162
Epoch 137
Validation binary_cross_entropy = 0.526792
Epoch 138
Validation binary_cross_entropy = 0.573448
Epoch 139
Loss = 5.7763e-01, PNorm = 37.5683, GNorm = 1.2885, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.599635
Epoch 140
Validation binary_cross_entropy = 0.612512
Epoch 141
Validation binary_cross_entropy = 0.585297
Epoch 142
Validation binary_cross_entropy = 0.533124
Epoch 143
Validation binary_cross_entropy = 0.519062
Epoch 144
Loss = 6.2018e-01, PNorm = 37.6020, GNorm = 1.2431, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.522250
Epoch 145
Validation binary_cross_entropy = 0.544112
Epoch 146
Validation binary_cross_entropy = 0.576777
Epoch 147
Validation binary_cross_entropy = 0.602374
Epoch 148
Validation binary_cross_entropy = 0.614042
Epoch 149
Loss = 6.1473e-01, PNorm = 37.6415, GNorm = 1.0544, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.627889
Epoch 150
Validation binary_cross_entropy = 0.605525
Epoch 151
Validation binary_cross_entropy = 0.585092
Epoch 152
Validation binary_cross_entropy = 0.540839
Epoch 153
Validation binary_cross_entropy = 0.518103
Epoch 154
Loss = 5.9609e-01, PNorm = 37.6738, GNorm = 1.3488, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.505350
Epoch 155
Validation binary_cross_entropy = 0.547095
Epoch 156
Validation binary_cross_entropy = 0.572803
Epoch 157
Validation binary_cross_entropy = 0.589349
Epoch 158
Validation binary_cross_entropy = 0.580867
Epoch 159
Loss = 5.9880e-01, PNorm = 37.7147, GNorm = 1.1507, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.580883
Epoch 160
Validation binary_cross_entropy = 0.561471
Epoch 161
Validation binary_cross_entropy = 0.528309
Epoch 162
Validation binary_cross_entropy = 0.517155
Epoch 163
Validation binary_cross_entropy = 0.498544
Epoch 164
Loss = 5.7166e-01, PNorm = 37.7490, GNorm = 1.1284, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.507553
Epoch 165
Validation binary_cross_entropy = 0.501166
Epoch 166
Validation binary_cross_entropy = 0.496625
Epoch 167
Validation binary_cross_entropy = 0.504592
Epoch 168
Validation binary_cross_entropy = 0.512288
Epoch 169
Loss = 5.9078e-01, PNorm = 37.7914, GNorm = 1.1151, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.544321
Epoch 170
Validation binary_cross_entropy = 0.548688
Epoch 171
Validation binary_cross_entropy = 0.508752
Epoch 172
Validation binary_cross_entropy = 0.481507
Epoch 173
Validation binary_cross_entropy = 0.487763
Epoch 174
Loss = 5.6991e-01, PNorm = 37.8350, GNorm = 1.0693, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.497835
Epoch 175
Validation binary_cross_entropy = 0.508157
Epoch 176
Validation binary_cross_entropy = 0.541976
Epoch 177
Validation binary_cross_entropy = 0.563624
Epoch 178
Validation binary_cross_entropy = 0.570260
Epoch 179
Loss = 5.9203e-01, PNorm = 37.8777, GNorm = 1.1579, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.568954
Epoch 180
Validation binary_cross_entropy = 0.553100
Epoch 181
Validation binary_cross_entropy = 0.521763
Epoch 182
Validation binary_cross_entropy = 0.501758
Epoch 183
Validation binary_cross_entropy = 0.513130
Epoch 184
Loss = 6.0988e-01, PNorm = 37.9127, GNorm = 0.7365, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.541644
Epoch 185
Validation binary_cross_entropy = 0.555268
Epoch 186
Validation binary_cross_entropy = 0.553335
Epoch 187
Validation binary_cross_entropy = 0.561868
Epoch 188
Validation binary_cross_entropy = 0.554360
Epoch 189
Loss = 5.8636e-01, PNorm = 37.9476, GNorm = 1.2319, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.534416
Epoch 190
Validation binary_cross_entropy = 0.500285
Epoch 191
Validation binary_cross_entropy = 0.496162
Epoch 192
Validation binary_cross_entropy = 0.525216
Epoch 193
Validation binary_cross_entropy = 0.549832
Epoch 194
Loss = 6.0328e-01, PNorm = 37.9809, GNorm = 0.8390, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.583180
Epoch 195
Validation binary_cross_entropy = 0.591531
Epoch 196
Validation binary_cross_entropy = 0.583272
Epoch 197
Validation binary_cross_entropy = 0.556477
Epoch 198
Validation binary_cross_entropy = 0.526805
Epoch 199
Loss = 5.6653e-01, PNorm = 38.0088, GNorm = 0.8481, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.512584
Epoch 200
Validation binary_cross_entropy = 0.513125
Epoch 201
Validation binary_cross_entropy = 0.531769
Epoch 202
Validation binary_cross_entropy = 0.561495
Epoch 203
Validation binary_cross_entropy = 0.586684
Epoch 204
Loss = 5.9059e-01, PNorm = 38.0320, GNorm = 1.0948, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.599009
Epoch 205
Validation binary_cross_entropy = 0.608709
Epoch 206
Validation binary_cross_entropy = 0.599036
Epoch 207
Validation binary_cross_entropy = 0.587147
Epoch 208
Validation binary_cross_entropy = 0.568677
Epoch 209
Loss = 6.0304e-01, PNorm = 38.0585, GNorm = 0.7193, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.564084
Epoch 210
Validation binary_cross_entropy = 0.557422
Epoch 211
Validation binary_cross_entropy = 0.557951
Epoch 212
Validation binary_cross_entropy = 0.567712
Epoch 213
Validation binary_cross_entropy = 0.569935
Epoch 214
Loss = 6.2258e-01, PNorm = 38.0912, GNorm = 0.8036, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.582182
Epoch 215
Validation binary_cross_entropy = 0.581715
Epoch 216
Validation binary_cross_entropy = 0.582498
Epoch 217
Validation binary_cross_entropy = 0.587069
Epoch 218
Validation binary_cross_entropy = 0.604821
Epoch 219
Loss = 5.4622e-01, PNorm = 38.1173, GNorm = 0.8660, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.613025
Epoch 220
Validation binary_cross_entropy = 0.594454
Epoch 221
Validation binary_cross_entropy = 0.589946
Epoch 222
Validation binary_cross_entropy = 0.551648
Epoch 223
Validation binary_cross_entropy = 0.521185
Epoch 224
Loss = 5.8853e-01, PNorm = 38.1467, GNorm = 1.2705, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.517737
Epoch 225
Validation binary_cross_entropy = 0.545143
Epoch 226
Validation binary_cross_entropy = 0.576002
Epoch 227
Validation binary_cross_entropy = 0.603951
Epoch 228
Validation binary_cross_entropy = 0.618187
Epoch 229
Loss = 5.7838e-01, PNorm = 38.1745, GNorm = 0.7067, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.631164
Epoch 230
Validation binary_cross_entropy = 0.624265
Epoch 231
Validation binary_cross_entropy = 0.607637
Epoch 232
Validation binary_cross_entropy = 0.588211
Epoch 233
Validation binary_cross_entropy = 0.573836
Epoch 234
Loss = 5.7675e-01, PNorm = 38.2043, GNorm = 0.7896, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.562746
Epoch 235
Validation binary_cross_entropy = 0.555492
Epoch 236
Validation binary_cross_entropy = 0.548165
Epoch 237
Validation binary_cross_entropy = 0.538555
Epoch 238
Validation binary_cross_entropy = 0.545309
Epoch 239
Loss = 5.9771e-01, PNorm = 38.2332, GNorm = 0.8554, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.556387
Epoch 240
Validation binary_cross_entropy = 0.573886
Epoch 241
Validation binary_cross_entropy = 0.569798
Epoch 242
Validation binary_cross_entropy = 0.561517
Epoch 243
Validation binary_cross_entropy = 0.554469
Epoch 244
Loss = 5.8672e-01, PNorm = 38.2603, GNorm = 0.7822, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.554103
Epoch 245
Validation binary_cross_entropy = 0.549373
Epoch 246
Validation binary_cross_entropy = 0.551712
Epoch 247
Validation binary_cross_entropy = 0.535518
Epoch 248
Validation binary_cross_entropy = 0.535722
Epoch 249
Loss = 6.1387e-01, PNorm = 38.2927, GNorm = 1.0668, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.556288
Epoch 250
Validation binary_cross_entropy = 0.576991
Epoch 251
Validation binary_cross_entropy = 0.596217
Epoch 252
Validation binary_cross_entropy = 0.574627
Epoch 253
Validation binary_cross_entropy = 0.535318
Epoch 254
Loss = 6.6337e-01, PNorm = 38.3381, GNorm = 0.8704, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.509266
Epoch 255
Validation binary_cross_entropy = 0.510728
Epoch 256
Validation binary_cross_entropy = 0.514343
Epoch 257
Validation binary_cross_entropy = 0.515731
Epoch 258
Validation binary_cross_entropy = 0.540684
Epoch 259
Loss = 5.6958e-01, PNorm = 38.3692, GNorm = 0.8906, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.576712
Epoch 260
Validation binary_cross_entropy = 0.583275
Epoch 261
Validation binary_cross_entropy = 0.570379
Epoch 262
Validation binary_cross_entropy = 0.546840
Epoch 263
Validation binary_cross_entropy = 0.540863
Epoch 264
Loss = 5.6889e-01, PNorm = 38.3991, GNorm = 0.6754, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.543639
Epoch 265
Validation binary_cross_entropy = 0.552462
Epoch 266
Validation binary_cross_entropy = 0.560236
Epoch 267
Validation binary_cross_entropy = 0.567079
Epoch 268
Validation binary_cross_entropy = 0.568660
Epoch 269
Loss = 5.9297e-01, PNorm = 38.4333, GNorm = 0.7531, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.567400
Epoch 270
Validation binary_cross_entropy = 0.553336
Epoch 271
Validation binary_cross_entropy = 0.534898
Epoch 272
Validation binary_cross_entropy = 0.519100
Epoch 273
Validation binary_cross_entropy = 0.525035
Epoch 274
Loss = 5.7618e-01, PNorm = 38.4682, GNorm = 0.7478, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.544102
Epoch 275
Validation binary_cross_entropy = 0.547317
Epoch 276
Validation binary_cross_entropy = 0.549544
Epoch 277
Validation binary_cross_entropy = 0.539850
Epoch 278
Validation binary_cross_entropy = 0.538402
Epoch 279
Loss = 6.1999e-01, PNorm = 38.4946, GNorm = 0.9960, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.541962
Epoch 280
Validation binary_cross_entropy = 0.546361
Epoch 281
Validation binary_cross_entropy = 0.547548
Epoch 282
Validation binary_cross_entropy = 0.558020
Epoch 283
Validation binary_cross_entropy = 0.574861
Epoch 284
Loss = 5.8090e-01, PNorm = 38.5336, GNorm = 0.9202, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.577412
Epoch 285
Validation binary_cross_entropy = 0.581532
Epoch 286
Validation binary_cross_entropy = 0.585948
Epoch 287
Validation binary_cross_entropy = 0.573644
Epoch 288
Validation binary_cross_entropy = 0.547072
Epoch 289
Loss = 5.6953e-01, PNorm = 38.5704, GNorm = 0.7543, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.525174
Epoch 290
Validation binary_cross_entropy = 0.514002
Epoch 291
Validation binary_cross_entropy = 0.527002
Epoch 292
Validation binary_cross_entropy = 0.539263
Epoch 293
Validation binary_cross_entropy = 0.561753
Epoch 294
Loss = 6.2275e-01, PNorm = 38.6046, GNorm = 1.3769, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.558781
Epoch 295
Validation binary_cross_entropy = 0.535633
Epoch 296
Validation binary_cross_entropy = 0.528418
Epoch 297
Validation binary_cross_entropy = 0.534662
Epoch 298
Validation binary_cross_entropy = 0.550370
Epoch 299
Loss = 5.5022e-01, PNorm = 38.6352, GNorm = 0.8099, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.567012
Model 0 best validation binary_cross_entropy = 0.291405 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.229428
Ensemble test binary_cross_entropy = 0.229428
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.348944
Epoch 1
Validation binary_cross_entropy = 0.293821
Epoch 2
Validation binary_cross_entropy = 0.384951
Epoch 3
Validation binary_cross_entropy = 0.910455
Epoch 4
Loss = 7.6899e-01, PNorm = 36.3713, GNorm = 9.7561, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.561927
Epoch 5
Validation binary_cross_entropy = 0.294510
Epoch 6
Validation binary_cross_entropy = 0.344153
Epoch 7
Validation binary_cross_entropy = 0.656465
Epoch 8
Validation binary_cross_entropy = 0.480338
Epoch 9
Loss = 6.8675e-01, PNorm = 36.4395, GNorm = 3.4825, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.437874
Epoch 10
Validation binary_cross_entropy = 0.470352
Epoch 11
Validation binary_cross_entropy = 0.384275
Epoch 12
Validation binary_cross_entropy = 0.393068
Epoch 13
Validation binary_cross_entropy = 0.774661
Epoch 14
Loss = 7.3783e-01, PNorm = 36.5153, GNorm = 3.0918, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.479396
Epoch 15
Validation binary_cross_entropy = 0.331375
Epoch 16
Validation binary_cross_entropy = 0.487708
Epoch 17
Validation binary_cross_entropy = 0.563486
Epoch 18
Validation binary_cross_entropy = 0.385272
Epoch 19
Loss = 7.4060e-01, PNorm = 36.5740, GNorm = 3.9679, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.385634
Epoch 20
Validation binary_cross_entropy = 0.519667
Epoch 21
Validation binary_cross_entropy = 0.512200
Epoch 22
Validation binary_cross_entropy = 0.394045
Epoch 23
Validation binary_cross_entropy = 0.363263
Epoch 24
Loss = 6.1439e-01, PNorm = 36.6282, GNorm = 2.2831, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.516236
Epoch 25
Validation binary_cross_entropy = 0.498445
Epoch 26
Validation binary_cross_entropy = 0.341457
Epoch 27
Validation binary_cross_entropy = 0.376696
Epoch 28
Validation binary_cross_entropy = 0.559896
Epoch 29
Loss = 6.8860e-01, PNorm = 36.6833, GNorm = 2.1589, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.585160
Epoch 30
Validation binary_cross_entropy = 0.510424
Epoch 31
Validation binary_cross_entropy = 0.531538
Epoch 32
Validation binary_cross_entropy = 0.534061
Epoch 33
Validation binary_cross_entropy = 0.484956
Epoch 34
Loss = 6.2743e-01, PNorm = 36.7340, GNorm = 2.0492, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.523593
Epoch 35
Validation binary_cross_entropy = 0.522411
Epoch 36
Validation binary_cross_entropy = 0.509376
Epoch 37
Validation binary_cross_entropy = 0.498662
Epoch 38
Validation binary_cross_entropy = 0.520850
Epoch 39
Loss = 6.3146e-01, PNorm = 36.7793, GNorm = 1.7811, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.502277
Epoch 40
Validation binary_cross_entropy = 0.518691
Epoch 41
Validation binary_cross_entropy = 0.557921
Epoch 42
Validation binary_cross_entropy = 0.541674
Epoch 43
Validation binary_cross_entropy = 0.551003
Epoch 44
Loss = 6.4826e-01, PNorm = 36.8291, GNorm = 2.4839, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.622333
Epoch 45
Validation binary_cross_entropy = 0.664978
Epoch 46
Validation binary_cross_entropy = 0.620774
Epoch 47
Validation binary_cross_entropy = 0.446936
Epoch 48
Validation binary_cross_entropy = 0.465579
Epoch 49
Loss = 6.2587e-01, PNorm = 36.8814, GNorm = 1.8837, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.535296
Epoch 50
Validation binary_cross_entropy = 0.606561
Epoch 51
Validation binary_cross_entropy = 0.481655
Epoch 52
Validation binary_cross_entropy = 0.431878
Epoch 53
Validation binary_cross_entropy = 0.490641
Epoch 54
Loss = 6.0352e-01, PNorm = 36.9390, GNorm = 1.4959, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.570028
Epoch 55
Validation binary_cross_entropy = 0.603217
Epoch 56
Validation binary_cross_entropy = 0.569890
Epoch 57
Validation binary_cross_entropy = 0.492628
Epoch 58
Validation binary_cross_entropy = 0.483028
Epoch 59
Loss = 5.9583e-01, PNorm = 36.9989, GNorm = 1.9394, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.521122
Epoch 60
Validation binary_cross_entropy = 0.504359
Epoch 61
Validation binary_cross_entropy = 0.452919
Epoch 62
Validation binary_cross_entropy = 0.468150
Epoch 63
Validation binary_cross_entropy = 0.469762
Epoch 64
Loss = 6.2474e-01, PNorm = 37.0521, GNorm = 1.6365, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.478816
Epoch 65
Validation binary_cross_entropy = 0.501214
Epoch 66
Validation binary_cross_entropy = 0.468781
Epoch 67
Validation binary_cross_entropy = 0.536191
Epoch 68
Validation binary_cross_entropy = 0.517086
Epoch 69
Loss = 5.4176e-01, PNorm = 37.1144, GNorm = 1.5512, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.548832
Epoch 70
Validation binary_cross_entropy = 0.557036
Epoch 71
Validation binary_cross_entropy = 0.518969
Epoch 72
Validation binary_cross_entropy = 0.529808
Epoch 73
Validation binary_cross_entropy = 0.571634
Epoch 74
Loss = 5.7999e-01, PNorm = 37.1690, GNorm = 1.8428, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.578808
Epoch 75
Validation binary_cross_entropy = 0.497931
Epoch 76
Validation binary_cross_entropy = 0.482075
Epoch 77
Validation binary_cross_entropy = 0.509933
Epoch 78
Validation binary_cross_entropy = 0.544670
Epoch 79
Loss = 6.3010e-01, PNorm = 37.2316, GNorm = 1.4840, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.528214
Epoch 80
Validation binary_cross_entropy = 0.488404
Epoch 81
Validation binary_cross_entropy = 0.482111
Epoch 82
Validation binary_cross_entropy = 0.471369
Epoch 83
Validation binary_cross_entropy = 0.518299
Epoch 84
Loss = 5.8128e-01, PNorm = 37.2826, GNorm = 1.6250, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.529064
Epoch 85
Validation binary_cross_entropy = 0.554540
Epoch 86
Validation binary_cross_entropy = 0.556456
Epoch 87
Validation binary_cross_entropy = 0.541240
Epoch 88
Validation binary_cross_entropy = 0.564143
Epoch 89
Loss = 7.2929e-01, PNorm = 37.3280, GNorm = 1.3958, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.581090
Epoch 90
Validation binary_cross_entropy = 0.539545
Epoch 91
Validation binary_cross_entropy = 0.502773
Epoch 92
Validation binary_cross_entropy = 0.509440
Epoch 93
Validation binary_cross_entropy = 0.501174
Epoch 94
Loss = 6.0008e-01, PNorm = 37.3711, GNorm = 1.4011, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.505992
Epoch 95
Validation binary_cross_entropy = 0.522772
Epoch 96
Validation binary_cross_entropy = 0.548048
Epoch 97
Validation binary_cross_entropy = 0.520848
Epoch 98
Validation binary_cross_entropy = 0.501463
Epoch 99
Loss = 5.7723e-01, PNorm = 37.4187, GNorm = 1.3922, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.488732
Epoch 100
Validation binary_cross_entropy = 0.496044
Epoch 101
Validation binary_cross_entropy = 0.517088
Epoch 102
Validation binary_cross_entropy = 0.495738
Epoch 103
Validation binary_cross_entropy = 0.501840
Epoch 104
Loss = 6.2379e-01, PNorm = 37.4737, GNorm = 1.4187, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.529720
Epoch 105
Validation binary_cross_entropy = 0.568827
Epoch 106
Validation binary_cross_entropy = 0.541137
Epoch 107
Validation binary_cross_entropy = 0.509063
Epoch 108
Validation binary_cross_entropy = 0.443729
Epoch 109
Loss = 5.6445e-01, PNorm = 37.5226, GNorm = 1.0596, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.408950
Epoch 110
Validation binary_cross_entropy = 0.423233
Epoch 111
Validation binary_cross_entropy = 0.521641
Epoch 112
Validation binary_cross_entropy = 0.602778
Epoch 113
Validation binary_cross_entropy = 0.598239
Epoch 114
Loss = 7.0004e-01, PNorm = 37.5641, GNorm = 1.0816, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.588949
Epoch 115
Validation binary_cross_entropy = 0.564097
Epoch 116
Validation binary_cross_entropy = 0.521332
Epoch 117
Validation binary_cross_entropy = 0.489488
Epoch 118
Validation binary_cross_entropy = 0.501975
Epoch 119
Loss = 6.2737e-01, PNorm = 37.6130, GNorm = 1.0495, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.529150
Epoch 120
Validation binary_cross_entropy = 0.563992
Epoch 121
Validation binary_cross_entropy = 0.561739
Epoch 122
Validation binary_cross_entropy = 0.525273
Epoch 123
Validation binary_cross_entropy = 0.566108
Epoch 124
Loss = 5.9072e-01, PNorm = 37.6449, GNorm = 1.0821, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.595306
Epoch 125
Validation binary_cross_entropy = 0.590556
Epoch 126
Validation binary_cross_entropy = 0.563700
Epoch 127
Validation binary_cross_entropy = 0.522500
Epoch 128
Validation binary_cross_entropy = 0.492319
Epoch 129
Loss = 6.0111e-01, PNorm = 37.6962, GNorm = 0.8793, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.500924
Epoch 130
Validation binary_cross_entropy = 0.510944
Epoch 131
Validation binary_cross_entropy = 0.517918
Epoch 132
Validation binary_cross_entropy = 0.549136
Epoch 133
Validation binary_cross_entropy = 0.570711
Epoch 134
Loss = 6.1095e-01, PNorm = 37.7433, GNorm = 1.0060, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.583263
Epoch 135
Validation binary_cross_entropy = 0.573762
Epoch 136
Validation binary_cross_entropy = 0.570593
Epoch 137
Validation binary_cross_entropy = 0.561104
Epoch 138
Validation binary_cross_entropy = 0.517066
Epoch 139
Loss = 6.4998e-01, PNorm = 37.7756, GNorm = 1.5319, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.483698
Epoch 140
Validation binary_cross_entropy = 0.488234
Epoch 141
Validation binary_cross_entropy = 0.518578
Epoch 142
Validation binary_cross_entropy = 0.557096
Epoch 143
Validation binary_cross_entropy = 0.567141
Epoch 144
Loss = 6.3275e-01, PNorm = 37.8203, GNorm = 1.2183, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.559865
Epoch 145
Validation binary_cross_entropy = 0.539626
Epoch 146
Validation binary_cross_entropy = 0.506345
Epoch 147
Validation binary_cross_entropy = 0.496271
Epoch 148
Validation binary_cross_entropy = 0.498589
Epoch 149
Loss = 5.5551e-01, PNorm = 37.8632, GNorm = 1.5075, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.518175
Epoch 150
Validation binary_cross_entropy = 0.509727
Epoch 151
Validation binary_cross_entropy = 0.495279
Epoch 152
Validation binary_cross_entropy = 0.536629
Epoch 153
Validation binary_cross_entropy = 0.551332
Epoch 154
Loss = 5.9363e-01, PNorm = 37.8989, GNorm = 1.2670, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.540973
Epoch 155
Validation binary_cross_entropy = 0.519923
Epoch 156
Validation binary_cross_entropy = 0.521994
Epoch 157
Validation binary_cross_entropy = 0.557359
Epoch 158
Validation binary_cross_entropy = 0.601962
Epoch 159
Loss = 5.7040e-01, PNorm = 37.9339, GNorm = 0.8878, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.602121
Epoch 160
Validation binary_cross_entropy = 0.588527
Epoch 161
Validation binary_cross_entropy = 0.572039
Epoch 162
Validation binary_cross_entropy = 0.550829
Epoch 163
Validation binary_cross_entropy = 0.566602
Epoch 164
Loss = 6.1584e-01, PNorm = 37.9779, GNorm = 1.4476, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.572358
Epoch 165
Validation binary_cross_entropy = 0.590742
Epoch 166
Validation binary_cross_entropy = 0.590684
Epoch 167
Validation binary_cross_entropy = 0.558979
Epoch 168
Validation binary_cross_entropy = 0.534882
Epoch 169
Loss = 5.6929e-01, PNorm = 38.0056, GNorm = 0.9941, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.525218
Epoch 170
Validation binary_cross_entropy = 0.529247
Epoch 171
Validation binary_cross_entropy = 0.537793
Epoch 172
Validation binary_cross_entropy = 0.540322
Epoch 173
Validation binary_cross_entropy = 0.544835
Epoch 174
Loss = 6.3308e-01, PNorm = 38.0358, GNorm = 0.9322, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.565410
Epoch 175
Validation binary_cross_entropy = 0.580387
Epoch 176
Validation binary_cross_entropy = 0.585756
Epoch 177
Validation binary_cross_entropy = 0.577200
Epoch 178
Validation binary_cross_entropy = 0.578713
Epoch 179
Loss = 5.9955e-01, PNorm = 38.0704, GNorm = 1.1735, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.571811
Epoch 180
Validation binary_cross_entropy = 0.547613
Epoch 181
Validation binary_cross_entropy = 0.531536
Epoch 182
Validation binary_cross_entropy = 0.523063
Epoch 183
Validation binary_cross_entropy = 0.536216
Epoch 184
Loss = 5.5894e-01, PNorm = 38.0997, GNorm = 0.9751, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.543707
Epoch 185
Validation binary_cross_entropy = 0.571054
Epoch 186
Validation binary_cross_entropy = 0.590576
Epoch 187
Validation binary_cross_entropy = 0.585959
Epoch 188
Validation binary_cross_entropy = 0.567045
Epoch 189
Loss = 6.0510e-01, PNorm = 38.1275, GNorm = 1.0039, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.562251
Epoch 190
Validation binary_cross_entropy = 0.570729
Epoch 191
Validation binary_cross_entropy = 0.571919
Epoch 192
Validation binary_cross_entropy = 0.584214
Epoch 193
Validation binary_cross_entropy = 0.571757
Epoch 194
Loss = 5.9004e-01, PNorm = 38.1546, GNorm = 0.9709, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.564714
Epoch 195
Validation binary_cross_entropy = 0.549619
Epoch 196
Validation binary_cross_entropy = 0.528142
Epoch 197
Validation binary_cross_entropy = 0.511212
Epoch 198
Validation binary_cross_entropy = 0.492993
Epoch 199
Loss = 5.4305e-01, PNorm = 38.1806, GNorm = 0.8435, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.489182
Epoch 200
Validation binary_cross_entropy = 0.493328
Epoch 201
Validation binary_cross_entropy = 0.526603
Epoch 202
Validation binary_cross_entropy = 0.544548
Epoch 203
Validation binary_cross_entropy = 0.541350
Epoch 204
Loss = 6.0481e-01, PNorm = 38.2084, GNorm = 0.8752, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.533884
Epoch 205
Validation binary_cross_entropy = 0.526235
Epoch 206
Validation binary_cross_entropy = 0.540896
Epoch 207
Validation binary_cross_entropy = 0.551936
Epoch 208
Validation binary_cross_entropy = 0.566577
Epoch 209
Loss = 5.5579e-01, PNorm = 38.2490, GNorm = 0.8772, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.560534
Epoch 210
Validation binary_cross_entropy = 0.533345
Epoch 211
Validation binary_cross_entropy = 0.520122
Epoch 212
Validation binary_cross_entropy = 0.543468
Epoch 213
Validation binary_cross_entropy = 0.528238
Epoch 214
Loss = 5.9605e-01, PNorm = 38.2905, GNorm = 0.9638, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.534699
Epoch 215
Validation binary_cross_entropy = 0.551320
Epoch 216
Validation binary_cross_entropy = 0.596933
Epoch 217
Validation binary_cross_entropy = 0.619119
Epoch 218
Validation binary_cross_entropy = 0.628138
Epoch 219
Loss = 5.6861e-01, PNorm = 38.3229, GNorm = 0.7570, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.610471
Epoch 220
Validation binary_cross_entropy = 0.594436
Epoch 221
Validation binary_cross_entropy = 0.567316
Epoch 222
Validation binary_cross_entropy = 0.558605
Epoch 223
Validation binary_cross_entropy = 0.573009
Epoch 224
Loss = 5.6100e-01, PNorm = 38.3695, GNorm = 1.1642, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.568003
Epoch 225
Validation binary_cross_entropy = 0.547732
Epoch 226
Validation binary_cross_entropy = 0.533032
Epoch 227
Validation binary_cross_entropy = 0.544310
Epoch 228
Validation binary_cross_entropy = 0.555817
Epoch 229
Loss = 6.1992e-01, PNorm = 38.4140, GNorm = 0.9791, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.587602
Epoch 230
Validation binary_cross_entropy = 0.609198
Epoch 231
Validation binary_cross_entropy = 0.611987
Epoch 232
Validation binary_cross_entropy = 0.608378
Epoch 233
Validation binary_cross_entropy = 0.587090
Epoch 234
Loss = 6.0902e-01, PNorm = 38.4454, GNorm = 0.7967, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.573666
Epoch 235
Validation binary_cross_entropy = 0.574960
Epoch 236
Validation binary_cross_entropy = 0.561276
Epoch 237
Validation binary_cross_entropy = 0.548224
Epoch 238
Validation binary_cross_entropy = 0.548280
Epoch 239
Loss = 6.4839e-01, PNorm = 38.4767, GNorm = 0.9923, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.573744
Epoch 240
Validation binary_cross_entropy = 0.599149
Epoch 241
Validation binary_cross_entropy = 0.612040
Epoch 242
Validation binary_cross_entropy = 0.606628
Epoch 243
Validation binary_cross_entropy = 0.606564
Epoch 244
Loss = 5.7462e-01, PNorm = 38.5225, GNorm = 0.9108, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.575468
Epoch 245
Validation binary_cross_entropy = 0.550602
Epoch 246
Validation binary_cross_entropy = 0.543924
Epoch 247
Validation binary_cross_entropy = 0.549381
Epoch 248
Validation binary_cross_entropy = 0.546061
Epoch 249
Loss = 5.9937e-01, PNorm = 38.5535, GNorm = 1.0141, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.559599
Epoch 250
Validation binary_cross_entropy = 0.590609
Epoch 251
Validation binary_cross_entropy = 0.616228
Epoch 252
Validation binary_cross_entropy = 0.634071
Epoch 253
Validation binary_cross_entropy = 0.629290
Epoch 254
Loss = 5.9709e-01, PNorm = 38.5783, GNorm = 0.7678, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.597694
Epoch 255
Validation binary_cross_entropy = 0.565862
Epoch 256
Validation binary_cross_entropy = 0.543826
Epoch 257
Validation binary_cross_entropy = 0.535413
Epoch 258
Validation binary_cross_entropy = 0.534558
Epoch 259
Loss = 6.1714e-01, PNorm = 38.6099, GNorm = 0.8008, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.549655
Epoch 260
Validation binary_cross_entropy = 0.565086
Epoch 261
Validation binary_cross_entropy = 0.577976
Epoch 262
Validation binary_cross_entropy = 0.579042
Epoch 263
Validation binary_cross_entropy = 0.574877
Epoch 264
Loss = 5.8290e-01, PNorm = 38.6386, GNorm = 0.6944, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.566138
Epoch 265
Validation binary_cross_entropy = 0.563677
Epoch 266
Validation binary_cross_entropy = 0.552821
Epoch 267
Validation binary_cross_entropy = 0.541593
Epoch 268
Validation binary_cross_entropy = 0.540501
Epoch 269
Loss = 5.7818e-01, PNorm = 38.6665, GNorm = 0.8839, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.546092
Epoch 270
Validation binary_cross_entropy = 0.551541
Epoch 271
Validation binary_cross_entropy = 0.558687
Epoch 272
Validation binary_cross_entropy = 0.568869
Epoch 273
Validation binary_cross_entropy = 0.577920
Epoch 274
Loss = 5.6641e-01, PNorm = 38.7024, GNorm = 0.7272, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.582619
Epoch 275
Validation binary_cross_entropy = 0.587023
Epoch 276
Validation binary_cross_entropy = 0.593185
Epoch 277
Validation binary_cross_entropy = 0.592097
Epoch 278
Validation binary_cross_entropy = 0.582040
Epoch 279
Loss = 5.5176e-01, PNorm = 38.7320, GNorm = 0.7529, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.568276
Epoch 280
Validation binary_cross_entropy = 0.551219
Epoch 281
Validation binary_cross_entropy = 0.537031
Epoch 282
Validation binary_cross_entropy = 0.539339
Epoch 283
Validation binary_cross_entropy = 0.541125
Epoch 284
Loss = 5.9819e-01, PNorm = 38.7599, GNorm = 0.6823, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.551832
Epoch 285
Validation binary_cross_entropy = 0.561620
Epoch 286
Validation binary_cross_entropy = 0.573142
Epoch 287
Validation binary_cross_entropy = 0.583501
Epoch 288
Validation binary_cross_entropy = 0.584221
Epoch 289
Loss = 6.2761e-01, PNorm = 38.7880, GNorm = 0.9179, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.587125
Epoch 290
Validation binary_cross_entropy = 0.592856
Epoch 291
Validation binary_cross_entropy = 0.595943
Epoch 292
Validation binary_cross_entropy = 0.598949
Epoch 293
Validation binary_cross_entropy = 0.599933
Epoch 294
Loss = 5.7901e-01, PNorm = 38.8239, GNorm = 0.8119, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.591600
Epoch 295
Validation binary_cross_entropy = 0.578909
Epoch 296
Validation binary_cross_entropy = 0.570904
Epoch 297
Validation binary_cross_entropy = 0.563747
Epoch 298
Validation binary_cross_entropy = 0.553602
Epoch 299
Loss = 5.7995e-01, PNorm = 38.8530, GNorm = 0.9646, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.546152
Model 0 best validation binary_cross_entropy = 0.293821 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.220859
Ensemble test binary_cross_entropy = 0.220859
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.349129
Epoch 1
Validation binary_cross_entropy = 0.292739
Epoch 2
Validation binary_cross_entropy = 0.388493
Epoch 3
Validation binary_cross_entropy = 0.772412
Epoch 4
Loss = 7.1500e-01, PNorm = 36.3694, GNorm = 5.3903, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.395094
Epoch 5
Validation binary_cross_entropy = 0.294131
Epoch 6
Validation binary_cross_entropy = 0.398821
Epoch 7
Validation binary_cross_entropy = 0.741701
Epoch 8
Validation binary_cross_entropy = 0.450112
Epoch 9
Loss = 7.0792e-01, PNorm = 36.4343, GNorm = 3.8366, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.347029
Epoch 10
Validation binary_cross_entropy = 0.487395
Epoch 11
Validation binary_cross_entropy = 0.751119
Epoch 12
Validation binary_cross_entropy = 0.446996
Epoch 13
Validation binary_cross_entropy = 0.436083
Epoch 14
Loss = 7.8564e-01, PNorm = 36.5050, GNorm = 3.2396, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.526895
Epoch 15
Validation binary_cross_entropy = 0.571346
Epoch 16
Validation binary_cross_entropy = 0.694700
Epoch 17
Validation binary_cross_entropy = 0.455148
Epoch 18
Validation binary_cross_entropy = 0.386815
Epoch 19
Loss = 7.1234e-01, PNorm = 36.5705, GNorm = 3.0284, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.584715
Epoch 20
Validation binary_cross_entropy = 0.820932
Epoch 21
Validation binary_cross_entropy = 0.533529
Epoch 22
Validation binary_cross_entropy = 0.338229
Epoch 23
Validation binary_cross_entropy = 0.351415
Epoch 24
Loss = 6.4116e-01, PNorm = 36.6299, GNorm = 1.9567, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.531159
Epoch 25
Validation binary_cross_entropy = 0.776601
Epoch 26
Validation binary_cross_entropy = 0.545488
Epoch 27
Validation binary_cross_entropy = 0.349777
Epoch 28
Validation binary_cross_entropy = 0.349453
Epoch 29
Loss = 6.2716e-01, PNorm = 36.6810, GNorm = 2.5312, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.457470
Epoch 30
Validation binary_cross_entropy = 0.662003
Epoch 31
Validation binary_cross_entropy = 0.556893
Epoch 32
Validation binary_cross_entropy = 0.428335
Epoch 33
Validation binary_cross_entropy = 0.392681
Epoch 34
Loss = 6.1828e-01, PNorm = 36.7342, GNorm = 2.0277, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.432193
Epoch 35
Validation binary_cross_entropy = 0.522101
Epoch 36
Validation binary_cross_entropy = 0.587660
Epoch 37
Validation binary_cross_entropy = 0.532991
Epoch 38
Validation binary_cross_entropy = 0.478009
Epoch 39
Loss = 5.9834e-01, PNorm = 36.7852, GNorm = 2.0875, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.460117
Epoch 40
Validation binary_cross_entropy = 0.474086
Epoch 41
Validation binary_cross_entropy = 0.490464
Epoch 42
Validation binary_cross_entropy = 0.486422
Epoch 43
Validation binary_cross_entropy = 0.527855
Epoch 44
Loss = 6.5111e-01, PNorm = 36.8386, GNorm = 1.6468, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.492447
Epoch 45
Validation binary_cross_entropy = 0.476458
Epoch 46
Validation binary_cross_entropy = 0.479484
Epoch 47
Validation binary_cross_entropy = 0.467801
Epoch 48
Validation binary_cross_entropy = 0.515434
Epoch 49
Loss = 6.1768e-01, PNorm = 36.8986, GNorm = 1.6424, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.508907
Epoch 50
Validation binary_cross_entropy = 0.465467
Epoch 51
Validation binary_cross_entropy = 0.439107
Epoch 52
Validation binary_cross_entropy = 0.426328
Epoch 53
Validation binary_cross_entropy = 0.477727
Epoch 54
Loss = 6.5789e-01, PNorm = 36.9640, GNorm = 1.6299, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.538921
Epoch 55
Validation binary_cross_entropy = 0.575774
Epoch 56
Validation binary_cross_entropy = 0.579284
Epoch 57
Validation binary_cross_entropy = 0.468832
Epoch 58
Validation binary_cross_entropy = 0.390656
Epoch 59
Loss = 6.9938e-01, PNorm = 37.0245, GNorm = 2.7266, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.396945
Epoch 60
Validation binary_cross_entropy = 0.494061
Epoch 61
Validation binary_cross_entropy = 0.619433
Epoch 62
Validation binary_cross_entropy = 0.621301
Epoch 63
Validation binary_cross_entropy = 0.498011
Epoch 64
Loss = 5.8433e-01, PNorm = 37.0686, GNorm = 1.3886, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.411254
Epoch 65
Validation binary_cross_entropy = 0.418108
Epoch 66
Validation binary_cross_entropy = 0.466880
Epoch 67
Validation binary_cross_entropy = 0.561584
Epoch 68
Validation binary_cross_entropy = 0.609152
Epoch 69
Loss = 6.3359e-01, PNorm = 37.1270, GNorm = 1.2988, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.661107
Epoch 70
Validation binary_cross_entropy = 0.595322
Epoch 71
Validation binary_cross_entropy = 0.526976
Epoch 72
Validation binary_cross_entropy = 0.489583
Epoch 73
Validation binary_cross_entropy = 0.498586
Epoch 74
Loss = 6.1544e-01, PNorm = 37.1804, GNorm = 1.3556, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.532416
Epoch 75
Validation binary_cross_entropy = 0.536044
Epoch 76
Validation binary_cross_entropy = 0.536055
Epoch 77
Validation binary_cross_entropy = 0.531076
Epoch 78
Validation binary_cross_entropy = 0.503150
Epoch 79
Loss = 5.8660e-01, PNorm = 37.2268, GNorm = 1.2605, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.490527
Epoch 80
Validation binary_cross_entropy = 0.494188
Epoch 81
Validation binary_cross_entropy = 0.501955
Epoch 82
Validation binary_cross_entropy = 0.501734
Epoch 83
Validation binary_cross_entropy = 0.524606
Epoch 84
Loss = 5.5505e-01, PNorm = 37.2768, GNorm = 1.3792, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.544778
Epoch 85
Validation binary_cross_entropy = 0.552504
Epoch 86
Validation binary_cross_entropy = 0.550510
Epoch 87
Validation binary_cross_entropy = 0.529745
Epoch 88
Validation binary_cross_entropy = 0.541196
Epoch 89
Loss = 5.9163e-01, PNorm = 37.3222, GNorm = 1.2692, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.527047
Epoch 90
Validation binary_cross_entropy = 0.521082
Epoch 91
Validation binary_cross_entropy = 0.528340
Epoch 92
Validation binary_cross_entropy = 0.536018
Epoch 93
Validation binary_cross_entropy = 0.511944
Epoch 94
Loss = 5.9464e-01, PNorm = 37.3654, GNorm = 1.2600, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.496789
Epoch 95
Validation binary_cross_entropy = 0.510665
Epoch 96
Validation binary_cross_entropy = 0.528542
Epoch 97
Validation binary_cross_entropy = 0.499588
Epoch 98
Validation binary_cross_entropy = 0.486394
Epoch 99
Loss = 6.0678e-01, PNorm = 37.4236, GNorm = 1.2421, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.486350
Epoch 100
Validation binary_cross_entropy = 0.484922
Epoch 101
Validation binary_cross_entropy = 0.500350
Epoch 102
Validation binary_cross_entropy = 0.514874
Epoch 103
Validation binary_cross_entropy = 0.526022
Epoch 104
Loss = 5.6226e-01, PNorm = 37.4785, GNorm = 1.2368, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.531233
Epoch 105
Validation binary_cross_entropy = 0.500402
Epoch 106
Validation binary_cross_entropy = 0.501331
Epoch 107
Validation binary_cross_entropy = 0.481192
Epoch 108
Validation binary_cross_entropy = 0.514146
Epoch 109
Loss = 6.5201e-01, PNorm = 37.5225, GNorm = 1.4298, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.538698
Epoch 110
Validation binary_cross_entropy = 0.538822
Epoch 111
Validation binary_cross_entropy = 0.525183
Epoch 112
Validation binary_cross_entropy = 0.519068
Epoch 113
Validation binary_cross_entropy = 0.509499
Epoch 114
Loss = 5.6066e-01, PNorm = 37.5591, GNorm = 0.9934, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.514563
Epoch 115
Validation binary_cross_entropy = 0.517844
Epoch 116
Validation binary_cross_entropy = 0.568252
Epoch 117
Validation binary_cross_entropy = 0.603229
Epoch 118
Validation binary_cross_entropy = 0.605294
Epoch 119
Loss = 5.9168e-01, PNorm = 37.5997, GNorm = 0.9295, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.597325
Epoch 120
Validation binary_cross_entropy = 0.580527
Epoch 121
Validation binary_cross_entropy = 0.537646
Epoch 122
Validation binary_cross_entropy = 0.529520
Epoch 123
Validation binary_cross_entropy = 0.499617
Epoch 124
Loss = 6.1756e-01, PNorm = 37.6499, GNorm = 1.2674, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.468506
Epoch 125
Validation binary_cross_entropy = 0.482410
Epoch 126
Validation binary_cross_entropy = 0.483494
Epoch 127
Validation binary_cross_entropy = 0.512490
Epoch 128
Validation binary_cross_entropy = 0.509673
Epoch 129
Loss = 5.9457e-01, PNorm = 37.7034, GNorm = 1.2814, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.504702
Epoch 130
Validation binary_cross_entropy = 0.488992
Epoch 131
Validation binary_cross_entropy = 0.519787
Epoch 132
Validation binary_cross_entropy = 0.540792
Epoch 133
Validation binary_cross_entropy = 0.535154
Epoch 134
Loss = 5.7994e-01, PNorm = 37.7507, GNorm = 1.0406, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.542011
Epoch 135
Validation binary_cross_entropy = 0.535152
Epoch 136
Validation binary_cross_entropy = 0.530121
Epoch 137
Validation binary_cross_entropy = 0.532345
Epoch 138
Validation binary_cross_entropy = 0.552127
Epoch 139
Loss = 5.7267e-01, PNorm = 37.7901, GNorm = 0.9951, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.553476
Epoch 140
Validation binary_cross_entropy = 0.550564
Epoch 141
Validation binary_cross_entropy = 0.528814
Epoch 142
Validation binary_cross_entropy = 0.537346
Epoch 143
Validation binary_cross_entropy = 0.531209
Epoch 144
Loss = 6.0097e-01, PNorm = 37.8265, GNorm = 1.0325, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.552678
Epoch 145
Validation binary_cross_entropy = 0.556449
Epoch 146
Validation binary_cross_entropy = 0.527463
Epoch 147
Validation binary_cross_entropy = 0.477963
Epoch 148
Validation binary_cross_entropy = 0.482429
Epoch 149
Loss = 5.8793e-01, PNorm = 37.8696, GNorm = 1.3981, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.513486
Epoch 150
Validation binary_cross_entropy = 0.538781
Epoch 151
Validation binary_cross_entropy = 0.529809
Epoch 152
Validation binary_cross_entropy = 0.545914
Epoch 153
Validation binary_cross_entropy = 0.541063
Epoch 154
Loss = 5.7192e-01, PNorm = 37.9128, GNorm = 0.9903, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.552363
Epoch 155
Validation binary_cross_entropy = 0.547552
Epoch 156
Validation binary_cross_entropy = 0.524667
Epoch 157
Validation binary_cross_entropy = 0.502712
Epoch 158
Validation binary_cross_entropy = 0.516139
Epoch 159
Loss = 5.9713e-01, PNorm = 37.9464, GNorm = 1.0079, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.529147
Epoch 160
Validation binary_cross_entropy = 0.530733
Epoch 161
Validation binary_cross_entropy = 0.533005
Epoch 162
Validation binary_cross_entropy = 0.538010
Epoch 163
Validation binary_cross_entropy = 0.545705
Epoch 164
Loss = 5.3368e-01, PNorm = 37.9808, GNorm = 1.2305, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.518689
Epoch 165
Validation binary_cross_entropy = 0.491133
Epoch 166
Validation binary_cross_entropy = 0.476907
Epoch 167
Validation binary_cross_entropy = 0.492259
Epoch 168
Validation binary_cross_entropy = 0.517742
Epoch 169
Loss = 5.8395e-01, PNorm = 38.0145, GNorm = 1.1827, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.539332
Epoch 170
Validation binary_cross_entropy = 0.514216
Epoch 171
Validation binary_cross_entropy = 0.493336
Epoch 172
Validation binary_cross_entropy = 0.498776
Epoch 173
Validation binary_cross_entropy = 0.517398
Epoch 174
Loss = 6.0943e-01, PNorm = 38.0529, GNorm = 1.0082, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.533765
Epoch 175
Validation binary_cross_entropy = 0.534397
Epoch 176
Validation binary_cross_entropy = 0.523492
Epoch 177
Validation binary_cross_entropy = 0.504715
Epoch 178
Validation binary_cross_entropy = 0.512308
Epoch 179
Loss = 6.0856e-01, PNorm = 38.0837, GNorm = 1.0948, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.526302
Epoch 180
Validation binary_cross_entropy = 0.549501
Epoch 181
Validation binary_cross_entropy = 0.570192
Epoch 182
Validation binary_cross_entropy = 0.579957
Epoch 183
Validation binary_cross_entropy = 0.568678
Epoch 184
Loss = 6.1395e-01, PNorm = 38.1179, GNorm = 1.0063, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.542249
Epoch 185
Validation binary_cross_entropy = 0.523403
Epoch 186
Validation binary_cross_entropy = 0.510666
Epoch 187
Validation binary_cross_entropy = 0.517810
Epoch 188
Validation binary_cross_entropy = 0.518007
Epoch 189
Loss = 5.9139e-01, PNorm = 38.1542, GNorm = 0.8286, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.526351
Epoch 190
Validation binary_cross_entropy = 0.522736
Epoch 191
Validation binary_cross_entropy = 0.529491
Epoch 192
Validation binary_cross_entropy = 0.530101
Epoch 193
Validation binary_cross_entropy = 0.554746
Epoch 194
Loss = 6.2151e-01, PNorm = 38.1942, GNorm = 0.8590, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.567194
Epoch 195
Validation binary_cross_entropy = 0.580708
Epoch 196
Validation binary_cross_entropy = 0.569204
Epoch 197
Validation binary_cross_entropy = 0.556639
Epoch 198
Validation binary_cross_entropy = 0.544023
Epoch 199
Loss = 5.6975e-01, PNorm = 38.2284, GNorm = 0.9508, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.543167
Epoch 200
Validation binary_cross_entropy = 0.542099
Epoch 201
Validation binary_cross_entropy = 0.541763
Epoch 202
Validation binary_cross_entropy = 0.547181
Epoch 203
Validation binary_cross_entropy = 0.550597
Epoch 204
Loss = 6.2081e-01, PNorm = 38.2570, GNorm = 0.8616, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.578113
Epoch 205
Validation binary_cross_entropy = 0.613034
Epoch 206
Validation binary_cross_entropy = 0.590006
Epoch 207
Validation binary_cross_entropy = 0.555442
Epoch 208
Validation binary_cross_entropy = 0.519440
Epoch 209
Loss = 6.1434e-01, PNorm = 38.2993, GNorm = 1.1555, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.508333
Epoch 210
Validation binary_cross_entropy = 0.525504
Epoch 211
Validation binary_cross_entropy = 0.522494
Epoch 212
Validation binary_cross_entropy = 0.517771
Epoch 213
Validation binary_cross_entropy = 0.537133
Epoch 214
Loss = 6.0406e-01, PNorm = 38.3361, GNorm = 0.9366, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.547082
Epoch 215
Validation binary_cross_entropy = 0.563107
Epoch 216
Validation binary_cross_entropy = 0.577903
Epoch 217
Validation binary_cross_entropy = 0.574340
Epoch 218
Validation binary_cross_entropy = 0.562854
Epoch 219
Loss = 6.3186e-01, PNorm = 38.3586, GNorm = 0.8832, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.563175
Epoch 220
Validation binary_cross_entropy = 0.562699
Epoch 221
Validation binary_cross_entropy = 0.566279
Epoch 222
Validation binary_cross_entropy = 0.570757
Epoch 223
Validation binary_cross_entropy = 0.580897
Epoch 224
Loss = 5.8720e-01, PNorm = 38.3974, GNorm = 0.7369, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.570964
Epoch 225
Validation binary_cross_entropy = 0.558165
Epoch 226
Validation binary_cross_entropy = 0.549365
Epoch 227
Validation binary_cross_entropy = 0.534683
Epoch 228
Validation binary_cross_entropy = 0.527726
Epoch 229
Loss = 5.6318e-01, PNorm = 38.4353, GNorm = 0.6516, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.530136
Epoch 230
Validation binary_cross_entropy = 0.536553
Epoch 231
Validation binary_cross_entropy = 0.546179
Epoch 232
Validation binary_cross_entropy = 0.566651
Epoch 233
Validation binary_cross_entropy = 0.613886
Epoch 234
Loss = 5.4945e-01, PNorm = 38.4650, GNorm = 1.0552, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.616522
Epoch 235
Validation binary_cross_entropy = 0.593254
Epoch 236
Validation binary_cross_entropy = 0.552548
Epoch 237
Validation binary_cross_entropy = 0.512396
Epoch 238
Validation binary_cross_entropy = 0.495310
Epoch 239
Loss = 6.0309e-01, PNorm = 38.5054, GNorm = 0.8910, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.509644
Epoch 240
Validation binary_cross_entropy = 0.524045
Epoch 241
Validation binary_cross_entropy = 0.541509
Epoch 242
Validation binary_cross_entropy = 0.562591
Epoch 243
Validation binary_cross_entropy = 0.550084
Epoch 244
Loss = 5.8045e-01, PNorm = 38.5384, GNorm = 0.9048, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.530614
Epoch 245
Validation binary_cross_entropy = 0.526807
Epoch 246
Validation binary_cross_entropy = 0.530223
Epoch 247
Validation binary_cross_entropy = 0.536177
Epoch 248
Validation binary_cross_entropy = 0.547294
Epoch 249
Loss = 6.1833e-01, PNorm = 38.5844, GNorm = 0.8162, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.563847
Epoch 250
Validation binary_cross_entropy = 0.570778
Epoch 251
Validation binary_cross_entropy = 0.567976
Epoch 252
Validation binary_cross_entropy = 0.566166
Epoch 253
Validation binary_cross_entropy = 0.566040
Epoch 254
Loss = 6.2309e-01, PNorm = 38.6212, GNorm = 0.9822, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.564398
Epoch 255
Validation binary_cross_entropy = 0.559081
Epoch 256
Validation binary_cross_entropy = 0.565698
Epoch 257
Validation binary_cross_entropy = 0.559940
Epoch 258
Validation binary_cross_entropy = 0.561520
Epoch 259
Loss = 5.7529e-01, PNorm = 38.6554, GNorm = 0.7376, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.561289
Epoch 260
Validation binary_cross_entropy = 0.560697
Epoch 261
Validation binary_cross_entropy = 0.562011
Epoch 262
Validation binary_cross_entropy = 0.578091
Epoch 263
Validation binary_cross_entropy = 0.591289
Epoch 264
Loss = 5.7062e-01, PNorm = 38.6877, GNorm = 0.8716, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.580990
Epoch 265
Validation binary_cross_entropy = 0.577148
Epoch 266
Validation binary_cross_entropy = 0.569943
Epoch 267
Validation binary_cross_entropy = 0.528683
Epoch 268
Validation binary_cross_entropy = 0.486923
Epoch 269
Loss = 5.9121e-01, PNorm = 38.7260, GNorm = 0.9258, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.483871
Epoch 270
Validation binary_cross_entropy = 0.505562
Epoch 271
Validation binary_cross_entropy = 0.544666
Epoch 272
Validation binary_cross_entropy = 0.573485
Epoch 273
Validation binary_cross_entropy = 0.586637
Epoch 274
Loss = 5.7542e-01, PNorm = 38.7639, GNorm = 0.6956, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.591891
Epoch 275
Validation binary_cross_entropy = 0.582078
Epoch 276
Validation binary_cross_entropy = 0.555981
Epoch 277
Validation binary_cross_entropy = 0.521881
Epoch 278
Validation binary_cross_entropy = 0.519498
Epoch 279
Loss = 5.5924e-01, PNorm = 38.7970, GNorm = 0.7997, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.530084
Epoch 280
Validation binary_cross_entropy = 0.545193
Epoch 281
Validation binary_cross_entropy = 0.553875
Epoch 282
Validation binary_cross_entropy = 0.565618
Epoch 283
Validation binary_cross_entropy = 0.574966
Epoch 284
Loss = 5.8042e-01, PNorm = 38.8390, GNorm = 0.6570, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.575512
Epoch 285
Validation binary_cross_entropy = 0.557505
Epoch 286
Validation binary_cross_entropy = 0.525856
Epoch 287
Validation binary_cross_entropy = 0.505243
Epoch 288
Validation binary_cross_entropy = 0.503516
Epoch 289
Loss = 5.9704e-01, PNorm = 38.8770, GNorm = 0.8458, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.508788
Epoch 290
Validation binary_cross_entropy = 0.527331
Epoch 291
Validation binary_cross_entropy = 0.534856
Epoch 292
Validation binary_cross_entropy = 0.528785
Epoch 293
Validation binary_cross_entropy = 0.530046
Epoch 294
Loss = 5.8800e-01, PNorm = 38.9052, GNorm = 1.0850, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.523739
Epoch 295
Validation binary_cross_entropy = 0.545999
Epoch 296
Validation binary_cross_entropy = 0.583593
Epoch 297
Validation binary_cross_entropy = 0.591127
Epoch 298
Validation binary_cross_entropy = 0.579995
Epoch 299
Loss = 5.6417e-01, PNorm = 38.9438, GNorm = 0.7305, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.560592
Model 0 best validation binary_cross_entropy = 0.292739 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.231028
Ensemble test binary_cross_entropy = 0.231028
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.334417
Epoch 1
Validation binary_cross_entropy = 0.297244
Epoch 2
Validation binary_cross_entropy = 0.337041
Epoch 3
Validation binary_cross_entropy = 1.098253
Epoch 4
Loss = 8.8136e-01, PNorm = 36.3723, GNorm = 9.7084, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.504395
Epoch 5
Validation binary_cross_entropy = 0.290507
Epoch 6
Validation binary_cross_entropy = 0.299713
Epoch 7
Validation binary_cross_entropy = 0.960085
Epoch 8
Validation binary_cross_entropy = 0.864312
Epoch 9
Loss = 6.2411e-01, PNorm = 36.4451, GNorm = 3.3801, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.330667
Epoch 10
Validation binary_cross_entropy = 0.297483
Epoch 11
Validation binary_cross_entropy = 0.448156
Epoch 12
Validation binary_cross_entropy = 0.786665
Epoch 13
Validation binary_cross_entropy = 0.469213
Epoch 14
Loss = 7.9122e-01, PNorm = 36.5053, GNorm = 4.2986, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.319159
Epoch 15
Validation binary_cross_entropy = 0.385154
Epoch 16
Validation binary_cross_entropy = 0.643726
Epoch 17
Validation binary_cross_entropy = 0.577117
Epoch 18
Validation binary_cross_entropy = 0.420985
Epoch 19
Loss = 6.4025e-01, PNorm = 36.5680, GNorm = 2.5241, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.424709
Epoch 20
Validation binary_cross_entropy = 0.510550
Epoch 21
Validation binary_cross_entropy = 0.529917
Epoch 22
Validation binary_cross_entropy = 0.460556
Epoch 23
Validation binary_cross_entropy = 0.394142
Epoch 24
Loss = 6.3494e-01, PNorm = 36.6204, GNorm = 1.7306, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.483901
Epoch 25
Validation binary_cross_entropy = 0.574015
Epoch 26
Validation binary_cross_entropy = 0.499471
Epoch 27
Validation binary_cross_entropy = 0.471192
Epoch 28
Validation binary_cross_entropy = 0.492505
Epoch 29
Loss = 6.7313e-01, PNorm = 36.6623, GNorm = 1.7985, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.573949
Epoch 30
Validation binary_cross_entropy = 0.597627
Epoch 31
Validation binary_cross_entropy = 0.565663
Epoch 32
Validation binary_cross_entropy = 0.492833
Epoch 33
Validation binary_cross_entropy = 0.439591
Epoch 34
Loss = 6.1438e-01, PNorm = 36.7007, GNorm = 2.0549, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.506208
Epoch 35
Validation binary_cross_entropy = 0.617446
Epoch 36
Validation binary_cross_entropy = 0.542959
Epoch 37
Validation binary_cross_entropy = 0.523338
Epoch 38
Validation binary_cross_entropy = 0.554998
Epoch 39
Loss = 6.5498e-01, PNorm = 36.7391, GNorm = 1.8805, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.532132
Epoch 40
Validation binary_cross_entropy = 0.481821
Epoch 41
Validation binary_cross_entropy = 0.509960
Epoch 42
Validation binary_cross_entropy = 0.548881
Epoch 43
Validation binary_cross_entropy = 0.596576
Epoch 44
Loss = 6.7338e-01, PNorm = 36.7835, GNorm = 1.8694, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.559071
Epoch 45
Validation binary_cross_entropy = 0.507532
Epoch 46
Validation binary_cross_entropy = 0.483681
Epoch 47
Validation binary_cross_entropy = 0.500592
Epoch 48
Validation binary_cross_entropy = 0.518789
Epoch 49
Loss = 5.9677e-01, PNorm = 36.8320, GNorm = 1.7893, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.488536
Epoch 50
Validation binary_cross_entropy = 0.508867
Epoch 51
Validation binary_cross_entropy = 0.510842
Epoch 52
Validation binary_cross_entropy = 0.500718
Epoch 53
Validation binary_cross_entropy = 0.521818
Epoch 54
Loss = 6.4333e-01, PNorm = 36.8822, GNorm = 1.8120, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.539390
Epoch 55
Validation binary_cross_entropy = 0.486195
Epoch 56
Validation binary_cross_entropy = 0.509115
Epoch 57
Validation binary_cross_entropy = 0.547018
Epoch 58
Validation binary_cross_entropy = 0.513888
Epoch 59
Loss = 5.8481e-01, PNorm = 36.9309, GNorm = 1.3052, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.505241
Epoch 60
Validation binary_cross_entropy = 0.497955
Epoch 61
Validation binary_cross_entropy = 0.542176
Epoch 62
Validation binary_cross_entropy = 0.542425
Epoch 63
Validation binary_cross_entropy = 0.453028
Epoch 64
Loss = 6.2832e-01, PNorm = 36.9777, GNorm = 1.4689, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.475162
Epoch 65
Validation binary_cross_entropy = 0.495816
Epoch 66
Validation binary_cross_entropy = 0.484312
Epoch 67
Validation binary_cross_entropy = 0.485467
Epoch 68
Validation binary_cross_entropy = 0.539760
Epoch 69
Loss = 6.0171e-01, PNorm = 37.0338, GNorm = 1.3854, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.573023
Epoch 70
Validation binary_cross_entropy = 0.540040
Epoch 71
Validation binary_cross_entropy = 0.531935
Epoch 72
Validation binary_cross_entropy = 0.502852
Epoch 73
Validation binary_cross_entropy = 0.484056
Epoch 74
Loss = 6.3276e-01, PNorm = 37.0901, GNorm = 1.4692, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.514070
Epoch 75
Validation binary_cross_entropy = 0.553754
Epoch 76
Validation binary_cross_entropy = 0.584689
Epoch 77
Validation binary_cross_entropy = 0.501214
Epoch 78
Validation binary_cross_entropy = 0.438530
Epoch 79
Loss = 6.1506e-01, PNorm = 37.1462, GNorm = 1.1266, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.453960
Epoch 80
Validation binary_cross_entropy = 0.502664
Epoch 81
Validation binary_cross_entropy = 0.570069
Epoch 82
Validation binary_cross_entropy = 0.541057
Epoch 83
Validation binary_cross_entropy = 0.510772
Epoch 84
Loss = 6.3969e-01, PNorm = 37.1962, GNorm = 1.5020, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.510872
Epoch 85
Validation binary_cross_entropy = 0.529352
Epoch 86
Validation binary_cross_entropy = 0.532455
Epoch 87
Validation binary_cross_entropy = 0.533527
Epoch 88
Validation binary_cross_entropy = 0.528947
Epoch 89
Loss = 6.3948e-01, PNorm = 37.2500, GNorm = 1.6831, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.528744
Epoch 90
Validation binary_cross_entropy = 0.545020
Epoch 91
Validation binary_cross_entropy = 0.575918
Epoch 92
Validation binary_cross_entropy = 0.568311
Epoch 93
Validation binary_cross_entropy = 0.535875
Epoch 94
Loss = 6.9774e-01, PNorm = 37.2855, GNorm = 1.2487, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.521400
Epoch 95
Validation binary_cross_entropy = 0.547999
Epoch 96
Validation binary_cross_entropy = 0.559460
Epoch 97
Validation binary_cross_entropy = 0.569061
Epoch 98
Validation binary_cross_entropy = 0.561395
Epoch 99
Loss = 5.7564e-01, PNorm = 37.3271, GNorm = 1.5331, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.518913
Epoch 100
Validation binary_cross_entropy = 0.524440
Epoch 101
Validation binary_cross_entropy = 0.539212
Epoch 102
Validation binary_cross_entropy = 0.538062
Epoch 103
Validation binary_cross_entropy = 0.543414
Epoch 104
Loss = 6.0465e-01, PNorm = 37.3615, GNorm = 1.1601, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.546373
Epoch 105
Validation binary_cross_entropy = 0.516574
Epoch 106
Validation binary_cross_entropy = 0.507116
Epoch 107
Validation binary_cross_entropy = 0.507306
Epoch 108
Validation binary_cross_entropy = 0.514162
Epoch 109
Loss = 5.7609e-01, PNorm = 37.3920, GNorm = 1.7892, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.529589
Epoch 110
Validation binary_cross_entropy = 0.505948
Epoch 111
Validation binary_cross_entropy = 0.495055
Epoch 112
Validation binary_cross_entropy = 0.490512
Epoch 113
Validation binary_cross_entropy = 0.522623
Epoch 114
Loss = 6.1098e-01, PNorm = 37.4286, GNorm = 1.0688, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.588006
Epoch 115
Validation binary_cross_entropy = 0.609174
Epoch 116
Validation binary_cross_entropy = 0.586110
Epoch 117
Validation binary_cross_entropy = 0.565909
Epoch 118
Validation binary_cross_entropy = 0.557737
Epoch 119
Loss = 5.8080e-01, PNorm = 37.4690, GNorm = 1.3336, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.544278
Epoch 120
Validation binary_cross_entropy = 0.511067
Epoch 121
Validation binary_cross_entropy = 0.513931
Epoch 122
Validation binary_cross_entropy = 0.542112
Epoch 123
Validation binary_cross_entropy = 0.579127
Epoch 124
Loss = 5.7427e-01, PNorm = 37.5097, GNorm = 1.1860, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.578292
Epoch 125
Validation binary_cross_entropy = 0.546907
Epoch 126
Validation binary_cross_entropy = 0.497150
Epoch 127
Validation binary_cross_entropy = 0.464610
Epoch 128
Validation binary_cross_entropy = 0.456690
Epoch 129
Loss = 6.3321e-01, PNorm = 37.5546, GNorm = 0.9636, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.499058
Epoch 130
Validation binary_cross_entropy = 0.557721
Epoch 131
Validation binary_cross_entropy = 0.593087
Epoch 132
Validation binary_cross_entropy = 0.585041
Epoch 133
Validation binary_cross_entropy = 0.566386
Epoch 134
Loss = 5.8169e-01, PNorm = 37.5979, GNorm = 0.9954, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.555879
Epoch 135
Validation binary_cross_entropy = 0.527103
Epoch 136
Validation binary_cross_entropy = 0.495761
Epoch 137
Validation binary_cross_entropy = 0.501321
Epoch 138
Validation binary_cross_entropy = 0.536890
Epoch 139
Loss = 5.7087e-01, PNorm = 37.6360, GNorm = 1.0484, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.538515
Epoch 140
Validation binary_cross_entropy = 0.531247
Epoch 141
Validation binary_cross_entropy = 0.548317
Epoch 142
Validation binary_cross_entropy = 0.556726
Epoch 143
Validation binary_cross_entropy = 0.557809
Epoch 144
Loss = 6.3531e-01, PNorm = 37.6793, GNorm = 0.9458, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.581093
Epoch 145
Validation binary_cross_entropy = 0.579843
Epoch 146
Validation binary_cross_entropy = 0.605933
Epoch 147
Validation binary_cross_entropy = 0.590244
Epoch 148
Validation binary_cross_entropy = 0.543207
Epoch 149
Loss = 6.0466e-01, PNorm = 37.7149, GNorm = 1.1868, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.530580
Epoch 150
Validation binary_cross_entropy = 0.514270
Epoch 151
Validation binary_cross_entropy = 0.499808
Epoch 152
Validation binary_cross_entropy = 0.516970
Epoch 153
Validation binary_cross_entropy = 0.553274
Epoch 154
Loss = 6.0795e-01, PNorm = 37.7535, GNorm = 0.9877, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.591373
Epoch 155
Validation binary_cross_entropy = 0.621065
Epoch 156
Validation binary_cross_entropy = 0.641296
Epoch 157
Validation binary_cross_entropy = 0.584800
Epoch 158
Validation binary_cross_entropy = 0.528468
Epoch 159
Loss = 6.0951e-01, PNorm = 37.7893, GNorm = 1.3427, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.499598
Epoch 160
Validation binary_cross_entropy = 0.552988
Epoch 161
Validation binary_cross_entropy = 0.625907
Epoch 162
Validation binary_cross_entropy = 0.648767
Epoch 163
Validation binary_cross_entropy = 0.613273
Epoch 164
Loss = 6.0573e-01, PNorm = 37.8213, GNorm = 1.0922, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.580371
Epoch 165
Validation binary_cross_entropy = 0.582166
Epoch 166
Validation binary_cross_entropy = 0.609087
Epoch 167
Validation binary_cross_entropy = 0.596066
Epoch 168
Validation binary_cross_entropy = 0.619777
Epoch 169
Loss = 5.8545e-01, PNorm = 37.8584, GNorm = 0.9611, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.611471
Epoch 170
Validation binary_cross_entropy = 0.583953
Epoch 171
Validation binary_cross_entropy = 0.560177
Epoch 172
Validation binary_cross_entropy = 0.565962
Epoch 173
Validation binary_cross_entropy = 0.580685
Epoch 174
Loss = 6.1749e-01, PNorm = 37.9036, GNorm = 0.9991, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.573089
Epoch 175
Validation binary_cross_entropy = 0.570597
Epoch 176
Validation binary_cross_entropy = 0.625965
Epoch 177
Validation binary_cross_entropy = 0.638743
Epoch 178
Validation binary_cross_entropy = 0.611358
Epoch 179
Loss = 5.8293e-01, PNorm = 37.9470, GNorm = 1.1505, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.562078
Epoch 180
Validation binary_cross_entropy = 0.518894
Epoch 181
Validation binary_cross_entropy = 0.495514
Epoch 182
Validation binary_cross_entropy = 0.494061
Epoch 183
Validation binary_cross_entropy = 0.510672
Epoch 184
Loss = 5.9061e-01, PNorm = 37.9912, GNorm = 1.0233, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.551612
Epoch 185
Validation binary_cross_entropy = 0.562483
Epoch 186
Validation binary_cross_entropy = 0.569379
Epoch 187
Validation binary_cross_entropy = 0.542655
Epoch 188
Validation binary_cross_entropy = 0.511251
Epoch 189
Loss = 6.1055e-01, PNorm = 38.0409, GNorm = 0.9134, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.508833
Epoch 190
Validation binary_cross_entropy = 0.516508
Epoch 191
Validation binary_cross_entropy = 0.540496
Epoch 192
Validation binary_cross_entropy = 0.572472
Epoch 193
Validation binary_cross_entropy = 0.577349
Epoch 194
Loss = 6.2200e-01, PNorm = 38.0747, GNorm = 1.2072, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.554033
Epoch 195
Validation binary_cross_entropy = 0.544828
Epoch 196
Validation binary_cross_entropy = 0.540461
Epoch 197
Validation binary_cross_entropy = 0.526349
Epoch 198
Validation binary_cross_entropy = 0.563073
Epoch 199
Loss = 6.4183e-01, PNorm = 38.0988, GNorm = 1.0787, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.549400
Epoch 200
Validation binary_cross_entropy = 0.524311
Epoch 201
Validation binary_cross_entropy = 0.533497
Epoch 202
Validation binary_cross_entropy = 0.551581
Epoch 203
Validation binary_cross_entropy = 0.561436
Epoch 204
Loss = 5.8247e-01, PNorm = 38.1171, GNorm = 0.7937, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.563956
Epoch 205
Validation binary_cross_entropy = 0.569281
Epoch 206
Validation binary_cross_entropy = 0.575926
Epoch 207
Validation binary_cross_entropy = 0.585339
Epoch 208
Validation binary_cross_entropy = 0.577244
Epoch 209
Loss = 5.7487e-01, PNorm = 38.1570, GNorm = 0.7003, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.571775
Epoch 210
Validation binary_cross_entropy = 0.539501
Epoch 211
Validation binary_cross_entropy = 0.507771
Epoch 212
Validation binary_cross_entropy = 0.480016
Epoch 213
Validation binary_cross_entropy = 0.483992
Epoch 214
Loss = 5.7282e-01, PNorm = 38.1993, GNorm = 1.0883, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.519134
Epoch 215
Validation binary_cross_entropy = 0.531794
Epoch 216
Validation binary_cross_entropy = 0.562788
Epoch 217
Validation binary_cross_entropy = 0.601338
Epoch 218
Validation binary_cross_entropy = 0.614113
Epoch 219
Loss = 6.0775e-01, PNorm = 38.2391, GNorm = 0.6982, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.617077
Epoch 220
Validation binary_cross_entropy = 0.600595
Epoch 221
Validation binary_cross_entropy = 0.572541
Epoch 222
Validation binary_cross_entropy = 0.540751
Epoch 223
Validation binary_cross_entropy = 0.514159
Epoch 224
Loss = 6.1710e-01, PNorm = 38.2877, GNorm = 0.7735, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.506730
Epoch 225
Validation binary_cross_entropy = 0.531502
Epoch 226
Validation binary_cross_entropy = 0.569166
Epoch 227
Validation binary_cross_entropy = 0.589854
Epoch 228
Validation binary_cross_entropy = 0.592257
Epoch 229
Loss = 5.8019e-01, PNorm = 38.3343, GNorm = 0.7216, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.584228
Epoch 230
Validation binary_cross_entropy = 0.571662
Epoch 231
Validation binary_cross_entropy = 0.551905
Epoch 232
Validation binary_cross_entropy = 0.547201
Epoch 233
Validation binary_cross_entropy = 0.543195
Epoch 234
Loss = 5.9313e-01, PNorm = 38.3736, GNorm = 0.7396, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.548515
Epoch 235
Validation binary_cross_entropy = 0.570658
Epoch 236
Validation binary_cross_entropy = 0.578490
Epoch 237
Validation binary_cross_entropy = 0.585384
Epoch 238
Validation binary_cross_entropy = 0.594028
Epoch 239
Loss = 5.7649e-01, PNorm = 38.4090, GNorm = 0.6360, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.597727
Epoch 240
Validation binary_cross_entropy = 0.589542
Epoch 241
Validation binary_cross_entropy = 0.579363
Epoch 242
Validation binary_cross_entropy = 0.566039
Epoch 243
Validation binary_cross_entropy = 0.558784
Epoch 244
Loss = 5.7831e-01, PNorm = 38.4448, GNorm = 0.9291, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.549340
Epoch 245
Validation binary_cross_entropy = 0.540778
Epoch 246
Validation binary_cross_entropy = 0.536551
Epoch 247
Validation binary_cross_entropy = 0.548934
Epoch 248
Validation binary_cross_entropy = 0.564154
Epoch 249
Loss = 5.2178e-01, PNorm = 38.4744, GNorm = 0.6602, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.560349
Epoch 250
Validation binary_cross_entropy = 0.549019
Epoch 251
Validation binary_cross_entropy = 0.536976
Epoch 252
Validation binary_cross_entropy = 0.537784
Epoch 253
Validation binary_cross_entropy = 0.545730
Epoch 254
Loss = 5.6214e-01, PNorm = 38.5018, GNorm = 0.7648, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.554201
Epoch 255
Validation binary_cross_entropy = 0.553373
Epoch 256
Validation binary_cross_entropy = 0.553791
Epoch 257
Validation binary_cross_entropy = 0.550412
Epoch 258
Validation binary_cross_entropy = 0.558983
Epoch 259
Loss = 5.9359e-01, PNorm = 38.5305, GNorm = 0.6327, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.570883
Epoch 260
Validation binary_cross_entropy = 0.587156
Epoch 261
Validation binary_cross_entropy = 0.602090
Epoch 262
Validation binary_cross_entropy = 0.610926
Epoch 263
Validation binary_cross_entropy = 0.612010
Epoch 264
Loss = 5.9356e-01, PNorm = 38.5596, GNorm = 0.7797, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.587164
Epoch 265
Validation binary_cross_entropy = 0.566433
Epoch 266
Validation binary_cross_entropy = 0.551737
Epoch 267
Validation binary_cross_entropy = 0.546145
Epoch 268
Validation binary_cross_entropy = 0.543850
Epoch 269
Loss = 6.3163e-01, PNorm = 38.5886, GNorm = 0.8325, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.546517
Epoch 270
Validation binary_cross_entropy = 0.555464
Epoch 271
Validation binary_cross_entropy = 0.556964
Epoch 272
Validation binary_cross_entropy = 0.560576
Epoch 273
Validation binary_cross_entropy = 0.547554
Epoch 274
Loss = 5.7095e-01, PNorm = 38.6142, GNorm = 1.5392, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.556992
Epoch 275
Validation binary_cross_entropy = 0.603061
Epoch 276
Validation binary_cross_entropy = 0.611998
Epoch 277
Validation binary_cross_entropy = 0.609787
Epoch 278
Validation binary_cross_entropy = 0.599058
Epoch 279
Loss = 5.7398e-01, PNorm = 38.6488, GNorm = 0.8064, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.567174
Epoch 280
Validation binary_cross_entropy = 0.541996
Epoch 281
Validation binary_cross_entropy = 0.530773
Epoch 282
Validation binary_cross_entropy = 0.541057
Epoch 283
Validation binary_cross_entropy = 0.572828
Epoch 284
Loss = 6.1000e-01, PNorm = 38.6983, GNorm = 0.9121, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.597204
Epoch 285
Validation binary_cross_entropy = 0.612293
Epoch 286
Validation binary_cross_entropy = 0.622101
Epoch 287
Validation binary_cross_entropy = 0.623830
Epoch 288
Validation binary_cross_entropy = 0.606789
Epoch 289
Loss = 5.8412e-01, PNorm = 38.7389, GNorm = 0.7282, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.590447
Epoch 290
Validation binary_cross_entropy = 0.584031
Epoch 291
Validation binary_cross_entropy = 0.581471
Epoch 292
Validation binary_cross_entropy = 0.599325
Epoch 293
Validation binary_cross_entropy = 0.607006
Epoch 294
Loss = 6.3825e-01, PNorm = 38.7836, GNorm = 0.8161, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.622397
Epoch 295
Validation binary_cross_entropy = 0.629402
Epoch 296
Validation binary_cross_entropy = 0.639778
Epoch 297
Validation binary_cross_entropy = 0.640107
Epoch 298
Validation binary_cross_entropy = 0.628456
Epoch 299
Loss = 5.5930e-01, PNorm = 38.8286, GNorm = 0.7210, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.617925
Model 0 best validation binary_cross_entropy = 0.290507 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.233865
Ensemble test binary_cross_entropy = 0.233865
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.350408
Epoch 1
Validation binary_cross_entropy = 0.293747
Epoch 2
Validation binary_cross_entropy = 0.401075
Epoch 3
Validation binary_cross_entropy = 0.796910
Epoch 4
Loss = 7.6120e-01, PNorm = 36.3715, GNorm = 3.9978, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.478019
Epoch 5
Validation binary_cross_entropy = 0.305061
Epoch 6
Validation binary_cross_entropy = 0.432957
Epoch 7
Validation binary_cross_entropy = 0.841690
Epoch 8
Validation binary_cross_entropy = 0.384091
Epoch 9
Loss = 6.7288e-01, PNorm = 36.4344, GNorm = 3.8324, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.348769
Epoch 10
Validation binary_cross_entropy = 0.636569
Epoch 11
Validation binary_cross_entropy = 0.524645
Epoch 12
Validation binary_cross_entropy = 0.332099
Epoch 13
Validation binary_cross_entropy = 0.354376
Epoch 14
Loss = 8.3550e-01, PNorm = 36.5097, GNorm = 2.8950, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.630790
Epoch 15
Validation binary_cross_entropy = 0.553486
Epoch 16
Validation binary_cross_entropy = 0.324279
Epoch 17
Validation binary_cross_entropy = 0.369667
Epoch 18
Validation binary_cross_entropy = 0.702454
Epoch 19
Loss = 7.3374e-01, PNorm = 36.5767, GNorm = 3.5607, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.746980
Epoch 20
Validation binary_cross_entropy = 0.453321
Epoch 21
Validation binary_cross_entropy = 0.364162
Epoch 22
Validation binary_cross_entropy = 0.491024
Epoch 23
Validation binary_cross_entropy = 0.681178
Epoch 24
Loss = 6.0994e-01, PNorm = 36.6367, GNorm = 2.3807, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.637019
Epoch 25
Validation binary_cross_entropy = 0.499553
Epoch 26
Validation binary_cross_entropy = 0.453327
Epoch 27
Validation binary_cross_entropy = 0.479003
Epoch 28
Validation binary_cross_entropy = 0.521598
Epoch 29
Loss = 6.5342e-01, PNorm = 36.6887, GNorm = 1.8526, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.511685
Epoch 30
Validation binary_cross_entropy = 0.485006
Epoch 31
Validation binary_cross_entropy = 0.492953
Epoch 32
Validation binary_cross_entropy = 0.657910
Epoch 33
Validation binary_cross_entropy = 0.591201
Epoch 34
Loss = 6.6955e-01, PNorm = 36.7371, GNorm = 2.0959, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.446615
Epoch 35
Validation binary_cross_entropy = 0.466868
Epoch 36
Validation binary_cross_entropy = 0.487447
Epoch 37
Validation binary_cross_entropy = 0.517814
Epoch 38
Validation binary_cross_entropy = 0.481834
Epoch 39
Loss = 6.2745e-01, PNorm = 36.7875, GNorm = 2.6293, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.531461
Epoch 40
Validation binary_cross_entropy = 0.579166
Epoch 41
Validation binary_cross_entropy = 0.542279
Epoch 42
Validation binary_cross_entropy = 0.509342
Epoch 43
Validation binary_cross_entropy = 0.498924
Epoch 44
Loss = 5.9478e-01, PNorm = 36.8397, GNorm = 2.2861, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.566700
Epoch 45
Validation binary_cross_entropy = 0.622279
Epoch 46
Validation binary_cross_entropy = 0.564497
Epoch 47
Validation binary_cross_entropy = 0.480664
Epoch 48
Validation binary_cross_entropy = 0.543446
Epoch 49
Loss = 6.1640e-01, PNorm = 36.8912, GNorm = 1.7088, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.561117
Epoch 50
Validation binary_cross_entropy = 0.614272
Epoch 51
Validation binary_cross_entropy = 0.660081
Epoch 52
Validation binary_cross_entropy = 0.563672
Epoch 53
Validation binary_cross_entropy = 0.484286
Epoch 54
Loss = 6.2034e-01, PNorm = 36.9430, GNorm = 1.9538, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.521974
Epoch 55
Validation binary_cross_entropy = 0.614835
Epoch 56
Validation binary_cross_entropy = 0.692854
Epoch 57
Validation binary_cross_entropy = 0.659872
Epoch 58
Validation binary_cross_entropy = 0.506608
Epoch 59
Loss = 5.5799e-01, PNorm = 37.0011, GNorm = 1.7109, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.448811
Epoch 60
Validation binary_cross_entropy = 0.554546
Epoch 61
Validation binary_cross_entropy = 0.688640
Epoch 62
Validation binary_cross_entropy = 0.623156
Epoch 63
Validation binary_cross_entropy = 0.506814
Epoch 64
Loss = 5.9552e-01, PNorm = 37.0537, GNorm = 1.8732, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.484972
Epoch 65
Validation binary_cross_entropy = 0.564325
Epoch 66
Validation binary_cross_entropy = 0.630228
Epoch 67
Validation binary_cross_entropy = 0.623871
Epoch 68
Validation binary_cross_entropy = 0.622105
Epoch 69
Loss = 5.5183e-01, PNorm = 37.1001, GNorm = 1.7979, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.600626
Epoch 70
Validation binary_cross_entropy = 0.548728
Epoch 71
Validation binary_cross_entropy = 0.491000
Epoch 72
Validation binary_cross_entropy = 0.524453
Epoch 73
Validation binary_cross_entropy = 0.568454
Epoch 74
Loss = 5.8516e-01, PNorm = 37.1580, GNorm = 1.8391, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.520819
Epoch 75
Validation binary_cross_entropy = 0.496801
Epoch 76
Validation binary_cross_entropy = 0.517497
Epoch 77
Validation binary_cross_entropy = 0.504827
Epoch 78
Validation binary_cross_entropy = 0.509859
Epoch 79
Loss = 5.6483e-01, PNorm = 37.2013, GNorm = 1.5041, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.486088
Epoch 80
Validation binary_cross_entropy = 0.500531
Epoch 81
Validation binary_cross_entropy = 0.545997
Epoch 82
Validation binary_cross_entropy = 0.595092
Epoch 83
Validation binary_cross_entropy = 0.647283
Epoch 84
Loss = 6.1225e-01, PNorm = 37.2497, GNorm = 1.4982, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.594333
Epoch 85
Validation binary_cross_entropy = 0.516449
Epoch 86
Validation binary_cross_entropy = 0.467990
Epoch 87
Validation binary_cross_entropy = 0.497556
Epoch 88
Validation binary_cross_entropy = 0.575725
Epoch 89
Loss = 6.0009e-01, PNorm = 37.3111, GNorm = 1.5719, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.602420
Epoch 90
Validation binary_cross_entropy = 0.586313
Epoch 91
Validation binary_cross_entropy = 0.579701
Epoch 92
Validation binary_cross_entropy = 0.541009
Epoch 93
Validation binary_cross_entropy = 0.536374
Epoch 94
Loss = 6.2314e-01, PNorm = 37.3572, GNorm = 0.9558, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.551157
Epoch 95
Validation binary_cross_entropy = 0.567408
Epoch 96
Validation binary_cross_entropy = 0.564330
Epoch 97
Validation binary_cross_entropy = 0.551079
Epoch 98
Validation binary_cross_entropy = 0.552538
Epoch 99
Loss = 6.4241e-01, PNorm = 37.4060, GNorm = 1.5025, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.534663
Epoch 100
Validation binary_cross_entropy = 0.504557
Epoch 101
Validation binary_cross_entropy = 0.489896
Epoch 102
Validation binary_cross_entropy = 0.512458
Epoch 103
Validation binary_cross_entropy = 0.512920
Epoch 104
Loss = 5.9111e-01, PNorm = 37.4624, GNorm = 1.1265, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.503757
Epoch 105
Validation binary_cross_entropy = 0.527052
Epoch 106
Validation binary_cross_entropy = 0.561082
Epoch 107
Validation binary_cross_entropy = 0.588463
Epoch 108
Validation binary_cross_entropy = 0.526835
Epoch 109
Loss = 5.9415e-01, PNorm = 37.5058, GNorm = 1.2810, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.452532
Epoch 110
Validation binary_cross_entropy = 0.453545
Epoch 111
Validation binary_cross_entropy = 0.527790
Epoch 112
Validation binary_cross_entropy = 0.530872
Epoch 113
Validation binary_cross_entropy = 0.491211
Epoch 114
Loss = 6.1331e-01, PNorm = 37.5463, GNorm = 1.2863, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.480692
Epoch 115
Validation binary_cross_entropy = 0.519276
Epoch 116
Validation binary_cross_entropy = 0.546675
Epoch 117
Validation binary_cross_entropy = 0.516266
Epoch 118
Validation binary_cross_entropy = 0.514612
Epoch 119
Loss = 5.6895e-01, PNorm = 37.5829, GNorm = 1.2406, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.495090
Epoch 120
Validation binary_cross_entropy = 0.491064
Epoch 121
Validation binary_cross_entropy = 0.503839
Epoch 122
Validation binary_cross_entropy = 0.496218
Epoch 123
Validation binary_cross_entropy = 0.493564
Epoch 124
Loss = 5.8821e-01, PNorm = 37.6126, GNorm = 1.2476, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.476734
Epoch 125
Validation binary_cross_entropy = 0.473647
Epoch 126
Validation binary_cross_entropy = 0.485028
Epoch 127
Validation binary_cross_entropy = 0.479093
Epoch 128
Validation binary_cross_entropy = 0.456288
Epoch 129
Loss = 6.0022e-01, PNorm = 37.6426, GNorm = 1.3371, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.490876
Epoch 130
Validation binary_cross_entropy = 0.548895
Epoch 131
Validation binary_cross_entropy = 0.574813
Epoch 132
Validation binary_cross_entropy = 0.590586
Epoch 133
Validation binary_cross_entropy = 0.551404
Epoch 134
Loss = 5.6990e-01, PNorm = 37.6703, GNorm = 1.0751, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.512480
Epoch 135
Validation binary_cross_entropy = 0.526621
Epoch 136
Validation binary_cross_entropy = 0.531426
Epoch 137
Validation binary_cross_entropy = 0.547109
Epoch 138
Validation binary_cross_entropy = 0.530395
Epoch 139
Loss = 5.9869e-01, PNorm = 37.7021, GNorm = 1.2971, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.536485
Epoch 140
Validation binary_cross_entropy = 0.567188
Epoch 141
Validation binary_cross_entropy = 0.576642
Epoch 142
Validation binary_cross_entropy = 0.537481
Epoch 143
Validation binary_cross_entropy = 0.503686
Epoch 144
Loss = 6.0551e-01, PNorm = 37.7311, GNorm = 1.2075, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.494124
Epoch 145
Validation binary_cross_entropy = 0.511519
Epoch 146
Validation binary_cross_entropy = 0.552453
Epoch 147
Validation binary_cross_entropy = 0.561201
Epoch 148
Validation binary_cross_entropy = 0.541689
Epoch 149
Loss = 5.9834e-01, PNorm = 37.7713, GNorm = 1.3680, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.521429
Epoch 150
Validation binary_cross_entropy = 0.510433
Epoch 151
Validation binary_cross_entropy = 0.480331
Epoch 152
Validation binary_cross_entropy = 0.479679
Epoch 153
Validation binary_cross_entropy = 0.483117
Epoch 154
Loss = 6.1699e-01, PNorm = 37.8109, GNorm = 1.1519, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.519538
Epoch 155
Validation binary_cross_entropy = 0.525510
Epoch 156
Validation binary_cross_entropy = 0.532958
Epoch 157
Validation binary_cross_entropy = 0.549056
Epoch 158
Validation binary_cross_entropy = 0.552714
Epoch 159
Loss = 5.7730e-01, PNorm = 37.8418, GNorm = 1.0983, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.562742
Epoch 160
Validation binary_cross_entropy = 0.570083
Epoch 161
Validation binary_cross_entropy = 0.560485
Epoch 162
Validation binary_cross_entropy = 0.593586
Epoch 163
Validation binary_cross_entropy = 0.610212
Epoch 164
Loss = 5.9442e-01, PNorm = 37.8792, GNorm = 0.9214, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.644517
Epoch 165
Validation binary_cross_entropy = 0.652868
Epoch 166
Validation binary_cross_entropy = 0.638866
Epoch 167
Validation binary_cross_entropy = 0.593018
Epoch 168
Validation binary_cross_entropy = 0.537927
Epoch 169
Loss = 5.8390e-01, PNorm = 37.9180, GNorm = 0.9224, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.519515
Epoch 170
Validation binary_cross_entropy = 0.517541
Epoch 171
Validation binary_cross_entropy = 0.555155
Epoch 172
Validation binary_cross_entropy = 0.612051
Epoch 173
Validation binary_cross_entropy = 0.626917
Epoch 174
Loss = 6.1067e-01, PNorm = 37.9626, GNorm = 1.2027, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.599585
Epoch 175
Validation binary_cross_entropy = 0.528584
Epoch 176
Validation binary_cross_entropy = 0.452179
Epoch 177
Validation binary_cross_entropy = 0.463570
Epoch 178
Validation binary_cross_entropy = 0.511053
Epoch 179
Loss = 5.9951e-01, PNorm = 38.0132, GNorm = 1.1132, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.556945
Epoch 180
Validation binary_cross_entropy = 0.577703
Epoch 181
Validation binary_cross_entropy = 0.595471
Epoch 182
Validation binary_cross_entropy = 0.600329
Epoch 183
Validation binary_cross_entropy = 0.594705
Epoch 184
Loss = 5.6645e-01, PNorm = 38.0539, GNorm = 0.8452, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.591982
Epoch 185
Validation binary_cross_entropy = 0.575723
Epoch 186
Validation binary_cross_entropy = 0.549611
Epoch 187
Validation binary_cross_entropy = 0.547603
Epoch 188
Validation binary_cross_entropy = 0.570933
Epoch 189
Loss = 5.8377e-01, PNorm = 38.0949, GNorm = 1.4481, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.593183
Epoch 190
Validation binary_cross_entropy = 0.587121
Epoch 191
Validation binary_cross_entropy = 0.575934
Epoch 192
Validation binary_cross_entropy = 0.563171
Epoch 193
Validation binary_cross_entropy = 0.548055
Epoch 194
Loss = 6.0533e-01, PNorm = 38.1285, GNorm = 1.6328, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.525993
Epoch 195
Validation binary_cross_entropy = 0.538147
Epoch 196
Validation binary_cross_entropy = 0.574838
Epoch 197
Validation binary_cross_entropy = 0.599261
Epoch 198
Validation binary_cross_entropy = 0.601233
Epoch 199
Loss = 5.6660e-01, PNorm = 38.1749, GNorm = 0.8397, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.584261
Epoch 200
Validation binary_cross_entropy = 0.555845
Epoch 201
Validation binary_cross_entropy = 0.540440
Epoch 202
Validation binary_cross_entropy = 0.526984
Epoch 203
Validation binary_cross_entropy = 0.512794
Epoch 204
Loss = 6.3269e-01, PNorm = 38.2085, GNorm = 0.8052, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.532384
Epoch 205
Validation binary_cross_entropy = 0.550542
Epoch 206
Validation binary_cross_entropy = 0.567010
Epoch 207
Validation binary_cross_entropy = 0.574374
Epoch 208
Validation binary_cross_entropy = 0.569969
Epoch 209
Loss = 5.5059e-01, PNorm = 38.2394, GNorm = 0.8827, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.563803
Epoch 210
Validation binary_cross_entropy = 0.580998
Epoch 211
Validation binary_cross_entropy = 0.582452
Epoch 212
Validation binary_cross_entropy = 0.603582
Epoch 213
Validation binary_cross_entropy = 0.616936
Epoch 214
Loss = 5.8445e-01, PNorm = 38.2778, GNorm = 0.8249, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.618706
Epoch 215
Validation binary_cross_entropy = 0.613338
Epoch 216
Validation binary_cross_entropy = 0.608161
Epoch 217
Validation binary_cross_entropy = 0.605104
Epoch 218
Validation binary_cross_entropy = 0.609351
Epoch 219
Loss = 5.9003e-01, PNorm = 38.3118, GNorm = 0.7922, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.610705
Epoch 220
Validation binary_cross_entropy = 0.606166
Epoch 221
Validation binary_cross_entropy = 0.601936
Epoch 222
Validation binary_cross_entropy = 0.601836
Epoch 223
Validation binary_cross_entropy = 0.601394
Epoch 224
Loss = 5.6897e-01, PNorm = 38.3503, GNorm = 0.8360, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.600074
Epoch 225
Validation binary_cross_entropy = 0.594292
Epoch 226
Validation binary_cross_entropy = 0.589818
Epoch 227
Validation binary_cross_entropy = 0.579247
Epoch 228
Validation binary_cross_entropy = 0.575567
Epoch 229
Loss = 5.6978e-01, PNorm = 38.3873, GNorm = 0.8838, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.567344
Epoch 230
Validation binary_cross_entropy = 0.567003
Epoch 231
Validation binary_cross_entropy = 0.574630
Epoch 232
Validation binary_cross_entropy = 0.582432
Epoch 233
Validation binary_cross_entropy = 0.588902
Epoch 234
Loss = 5.9773e-01, PNorm = 38.4278, GNorm = 0.6361, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.601924
Epoch 235
Validation binary_cross_entropy = 0.603236
Epoch 236
Validation binary_cross_entropy = 0.596387
Epoch 237
Validation binary_cross_entropy = 0.581380
Epoch 238
Validation binary_cross_entropy = 0.578639
Epoch 239
Loss = 5.6615e-01, PNorm = 38.4651, GNorm = 1.3460, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.575600
Epoch 240
Validation binary_cross_entropy = 0.568048
Epoch 241
Validation binary_cross_entropy = 0.545875
Epoch 242
Validation binary_cross_entropy = 0.523817
Epoch 243
Validation binary_cross_entropy = 0.514359
Epoch 244
Loss = 6.1746e-01, PNorm = 38.5138, GNorm = 1.2058, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.511573
Epoch 245
Validation binary_cross_entropy = 0.525186
Epoch 246
Validation binary_cross_entropy = 0.550103
Epoch 247
Validation binary_cross_entropy = 0.578403
Epoch 248
Validation binary_cross_entropy = 0.591461
Epoch 249
Loss = 6.0249e-01, PNorm = 38.5571, GNorm = 0.8780, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.593724
Epoch 250
Validation binary_cross_entropy = 0.578824
Epoch 251
Validation binary_cross_entropy = 0.556683
Epoch 252
Validation binary_cross_entropy = 0.535191
Epoch 253
Validation binary_cross_entropy = 0.522513
Epoch 254
Loss = 5.7778e-01, PNorm = 38.5984, GNorm = 1.0659, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.512294
Epoch 255
Validation binary_cross_entropy = 0.511920
Epoch 256
Validation binary_cross_entropy = 0.528589
Epoch 257
Validation binary_cross_entropy = 0.547617
Epoch 258
Validation binary_cross_entropy = 0.562558
Epoch 259
Loss = 5.7113e-01, PNorm = 38.6337, GNorm = 0.7024, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.578288
Epoch 260
Validation binary_cross_entropy = 0.580758
Epoch 261
Validation binary_cross_entropy = 0.568328
Epoch 262
Validation binary_cross_entropy = 0.562313
Epoch 263
Validation binary_cross_entropy = 0.555993
Epoch 264
Loss = 5.8024e-01, PNorm = 38.6746, GNorm = 0.6157, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.554025
Epoch 265
Validation binary_cross_entropy = 0.548866
Epoch 266
Validation binary_cross_entropy = 0.551206
Epoch 267
Validation binary_cross_entropy = 0.555902
Epoch 268
Validation binary_cross_entropy = 0.559005
Epoch 269
Loss = 5.6753e-01, PNorm = 38.7246, GNorm = 0.7656, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.561228
Epoch 270
Validation binary_cross_entropy = 0.559503
Epoch 271
Validation binary_cross_entropy = 0.566426
Epoch 272
Validation binary_cross_entropy = 0.558194
Epoch 273
Validation binary_cross_entropy = 0.553195
Epoch 274
Loss = 6.0016e-01, PNorm = 38.7615, GNorm = 0.6391, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.550570
Epoch 275
Validation binary_cross_entropy = 0.542503
Epoch 276
Validation binary_cross_entropy = 0.535578
Epoch 277
Validation binary_cross_entropy = 0.533473
Epoch 278
Validation binary_cross_entropy = 0.533951
Epoch 279
Loss = 5.9039e-01, PNorm = 38.7942, GNorm = 0.8841, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.538157
Epoch 280
Validation binary_cross_entropy = 0.550799
Epoch 281
Validation binary_cross_entropy = 0.560860
Epoch 282
Validation binary_cross_entropy = 0.575002
Epoch 283
Validation binary_cross_entropy = 0.579976
Epoch 284
Loss = 6.0020e-01, PNorm = 38.8349, GNorm = 1.2612, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.558592
Epoch 285
Validation binary_cross_entropy = 0.524030
Epoch 286
Validation binary_cross_entropy = 0.510640
Epoch 287
Validation binary_cross_entropy = 0.506905
Epoch 288
Validation binary_cross_entropy = 0.528100
Epoch 289
Loss = 5.7449e-01, PNorm = 38.8708, GNorm = 0.9916, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.540892
Epoch 290
Validation binary_cross_entropy = 0.555873
Epoch 291
Validation binary_cross_entropy = 0.565212
Epoch 292
Validation binary_cross_entropy = 0.564102
Epoch 293
Validation binary_cross_entropy = 0.558935
Epoch 294
Loss = 5.7306e-01, PNorm = 38.9145, GNorm = 0.8205, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.548433
Epoch 295
Validation binary_cross_entropy = 0.530853
Epoch 296
Validation binary_cross_entropy = 0.528635
Epoch 297
Validation binary_cross_entropy = 0.539256
Epoch 298
Validation binary_cross_entropy = 0.552125
Epoch 299
Loss = 6.1584e-01, PNorm = 38.9558, GNorm = 1.0370, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.559145
Model 0 best validation binary_cross_entropy = 0.293747 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.234482
Ensemble test binary_cross_entropy = 0.234482
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.349019
Epoch 1
Validation binary_cross_entropy = 0.292273
Epoch 2
Validation binary_cross_entropy = 0.335558
Epoch 3
Validation binary_cross_entropy = 0.798856
Epoch 4
Loss = 7.8853e-01, PNorm = 36.3701, GNorm = 6.2090, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.615002
Epoch 5
Validation binary_cross_entropy = 0.297689
Epoch 6
Validation binary_cross_entropy = 0.315995
Epoch 7
Validation binary_cross_entropy = 0.679412
Epoch 8
Validation binary_cross_entropy = 0.704949
Epoch 9
Loss = 6.2306e-01, PNorm = 36.4336, GNorm = 3.1685, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.336212
Epoch 10
Validation binary_cross_entropy = 0.332488
Epoch 11
Validation binary_cross_entropy = 0.705805
Epoch 12
Validation binary_cross_entropy = 0.539878
Epoch 13
Validation binary_cross_entropy = 0.332977
Epoch 14
Loss = 8.0441e-01, PNorm = 36.5049, GNorm = 4.3490, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.371007
Epoch 15
Validation binary_cross_entropy = 0.632323
Epoch 16
Validation binary_cross_entropy = 0.518235
Epoch 17
Validation binary_cross_entropy = 0.395826
Epoch 18
Validation binary_cross_entropy = 0.381726
Epoch 19
Loss = 6.7910e-01, PNorm = 36.5643, GNorm = 3.2838, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.467492
Epoch 20
Validation binary_cross_entropy = 0.615934
Epoch 21
Validation binary_cross_entropy = 0.541173
Epoch 22
Validation binary_cross_entropy = 0.408646
Epoch 23
Validation binary_cross_entropy = 0.367144
Epoch 24
Loss = 6.3286e-01, PNorm = 36.6243, GNorm = 1.8374, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.442319
Epoch 25
Validation binary_cross_entropy = 0.605616
Epoch 26
Validation binary_cross_entropy = 0.574294
Epoch 27
Validation binary_cross_entropy = 0.439115
Epoch 28
Validation binary_cross_entropy = 0.425209
Epoch 29
Loss = 5.8490e-01, PNorm = 36.6754, GNorm = 2.0397, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.484401
Epoch 30
Validation binary_cross_entropy = 0.572519
Epoch 31
Validation binary_cross_entropy = 0.607432
Epoch 32
Validation binary_cross_entropy = 0.546989
Epoch 33
Validation binary_cross_entropy = 0.469897
Epoch 34
Loss = 6.1801e-01, PNorm = 36.7137, GNorm = 1.6788, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.447827
Epoch 35
Validation binary_cross_entropy = 0.447710
Epoch 36
Validation binary_cross_entropy = 0.535702
Epoch 37
Validation binary_cross_entropy = 0.601280
Epoch 38
Validation binary_cross_entropy = 0.597988
Epoch 39
Loss = 5.8696e-01, PNorm = 36.7659, GNorm = 1.8670, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.551627
Epoch 40
Validation binary_cross_entropy = 0.563388
Epoch 41
Validation binary_cross_entropy = 0.517673
Epoch 42
Validation binary_cross_entropy = 0.528332
Epoch 43
Validation binary_cross_entropy = 0.573126
Epoch 44
Loss = 6.2182e-01, PNorm = 36.8159, GNorm = 1.6877, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.491256
Epoch 45
Validation binary_cross_entropy = 0.441724
Epoch 46
Validation binary_cross_entropy = 0.501895
Epoch 47
Validation binary_cross_entropy = 0.531925
Epoch 48
Validation binary_cross_entropy = 0.550051
Epoch 49
Loss = 6.0931e-01, PNorm = 36.8645, GNorm = 1.5443, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.511061
Epoch 50
Validation binary_cross_entropy = 0.450010
Epoch 51
Validation binary_cross_entropy = 0.438813
Epoch 52
Validation binary_cross_entropy = 0.448512
Epoch 53
Validation binary_cross_entropy = 0.541012
Epoch 54
Loss = 6.1053e-01, PNorm = 36.9210, GNorm = 1.7002, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.635612
Epoch 55
Validation binary_cross_entropy = 0.570804
Epoch 56
Validation binary_cross_entropy = 0.487886
Epoch 57
Validation binary_cross_entropy = 0.460311
Epoch 58
Validation binary_cross_entropy = 0.451189
Epoch 59
Loss = 6.3888e-01, PNorm = 36.9787, GNorm = 2.2313, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.497785
Epoch 60
Validation binary_cross_entropy = 0.490604
Epoch 61
Validation binary_cross_entropy = 0.450175
Epoch 62
Validation binary_cross_entropy = 0.466679
Epoch 63
Validation binary_cross_entropy = 0.487513
Epoch 64
Loss = 6.2793e-01, PNorm = 37.0230, GNorm = 1.5329, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.469139
Epoch 65
Validation binary_cross_entropy = 0.474599
Epoch 66
Validation binary_cross_entropy = 0.427807
Epoch 67
Validation binary_cross_entropy = 0.455656
Epoch 68
Validation binary_cross_entropy = 0.439909
Epoch 69
Loss = 5.9816e-01, PNorm = 37.0751, GNorm = 1.3455, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.512658
Epoch 70
Validation binary_cross_entropy = 0.520495
Epoch 71
Validation binary_cross_entropy = 0.509074
Epoch 72
Validation binary_cross_entropy = 0.516522
Epoch 73
Validation binary_cross_entropy = 0.533822
Epoch 74
Loss = 5.7525e-01, PNorm = 37.1318, GNorm = 1.8171, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.514056
Epoch 75
Validation binary_cross_entropy = 0.453965
Epoch 76
Validation binary_cross_entropy = 0.447370
Epoch 77
Validation binary_cross_entropy = 0.505242
Epoch 78
Validation binary_cross_entropy = 0.547648
Epoch 79
Loss = 6.0861e-01, PNorm = 37.1856, GNorm = 1.3064, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.532468
Epoch 80
Validation binary_cross_entropy = 0.453629
Epoch 81
Validation binary_cross_entropy = 0.437111
Epoch 82
Validation binary_cross_entropy = 0.471959
Epoch 83
Validation binary_cross_entropy = 0.496114
Epoch 84
Loss = 6.2262e-01, PNorm = 37.2352, GNorm = 1.6155, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.476163
Epoch 85
Validation binary_cross_entropy = 0.512135
Epoch 86
Validation binary_cross_entropy = 0.584128
Epoch 87
Validation binary_cross_entropy = 0.546017
Epoch 88
Validation binary_cross_entropy = 0.486723
Epoch 89
Loss = 6.1151e-01, PNorm = 37.2829, GNorm = 1.2198, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.475366
Epoch 90
Validation binary_cross_entropy = 0.508289
Epoch 91
Validation binary_cross_entropy = 0.565049
Epoch 92
Validation binary_cross_entropy = 0.581153
Epoch 93
Validation binary_cross_entropy = 0.554934
Epoch 94
Loss = 5.4909e-01, PNorm = 37.3295, GNorm = 1.0437, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.537174
Epoch 95
Validation binary_cross_entropy = 0.515642
Epoch 96
Validation binary_cross_entropy = 0.506292
Epoch 97
Validation binary_cross_entropy = 0.511344
Epoch 98
Validation binary_cross_entropy = 0.511749
Epoch 99
Loss = 5.5172e-01, PNorm = 37.3696, GNorm = 1.0828, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.514422
Epoch 100
Validation binary_cross_entropy = 0.518719
Epoch 101
Validation binary_cross_entropy = 0.532284
Epoch 102
Validation binary_cross_entropy = 0.553758
Epoch 103
Validation binary_cross_entropy = 0.540088
Epoch 104
Loss = 5.9381e-01, PNorm = 37.4010, GNorm = 1.5071, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.523305
Epoch 105
Validation binary_cross_entropy = 0.528489
Epoch 106
Validation binary_cross_entropy = 0.518689
Epoch 107
Validation binary_cross_entropy = 0.512716
Epoch 108
Validation binary_cross_entropy = 0.547902
Epoch 109
Loss = 5.7636e-01, PNorm = 37.4468, GNorm = 1.2340, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.555181
Epoch 110
Validation binary_cross_entropy = 0.556459
Epoch 111
Validation binary_cross_entropy = 0.542733
Epoch 112
Validation binary_cross_entropy = 0.542626
Epoch 113
Validation binary_cross_entropy = 0.529066
Epoch 114
Loss = 5.8528e-01, PNorm = 37.5004, GNorm = 1.3846, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.495818
Epoch 115
Validation binary_cross_entropy = 0.477680
Epoch 116
Validation binary_cross_entropy = 0.473842
Epoch 117
Validation binary_cross_entropy = 0.507742
Epoch 118
Validation binary_cross_entropy = 0.563583
Epoch 119
Loss = 5.7489e-01, PNorm = 37.5396, GNorm = 1.2983, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.617860
Epoch 120
Validation binary_cross_entropy = 0.604683
Epoch 121
Validation binary_cross_entropy = 0.551020
Epoch 122
Validation binary_cross_entropy = 0.529321
Epoch 123
Validation binary_cross_entropy = 0.529013
Epoch 124
Loss = 6.2278e-01, PNorm = 37.5790, GNorm = 1.0865, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.548185
Epoch 125
Validation binary_cross_entropy = 0.560422
Epoch 126
Validation binary_cross_entropy = 0.553450
Epoch 127
Validation binary_cross_entropy = 0.524852
Epoch 128
Validation binary_cross_entropy = 0.498935
Epoch 129
Loss = 6.1301e-01, PNorm = 37.6201, GNorm = 1.1795, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.498959
Epoch 130
Validation binary_cross_entropy = 0.511844
Epoch 131
Validation binary_cross_entropy = 0.533688
Epoch 132
Validation binary_cross_entropy = 0.555370
Epoch 133
Validation binary_cross_entropy = 0.564496
Epoch 134
Loss = 6.2116e-01, PNorm = 37.6602, GNorm = 1.0944, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.548726
Epoch 135
Validation binary_cross_entropy = 0.541363
Epoch 136
Validation binary_cross_entropy = 0.536630
Epoch 137
Validation binary_cross_entropy = 0.513679
Epoch 138
Validation binary_cross_entropy = 0.494486
Epoch 139
Loss = 5.6874e-01, PNorm = 37.6975, GNorm = 1.4921, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.492968
Epoch 140
Validation binary_cross_entropy = 0.515929
Epoch 141
Validation binary_cross_entropy = 0.540578
Epoch 142
Validation binary_cross_entropy = 0.550447
Epoch 143
Validation binary_cross_entropy = 0.544364
Epoch 144
Loss = 5.9183e-01, PNorm = 37.7333, GNorm = 1.3498, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.539513
Epoch 145
Validation binary_cross_entropy = 0.531927
Epoch 146
Validation binary_cross_entropy = 0.523164
Epoch 147
Validation binary_cross_entropy = 0.509680
Epoch 148
Validation binary_cross_entropy = 0.523514
Epoch 149
Loss = 5.7584e-01, PNorm = 37.7622, GNorm = 0.9975, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.543443
Epoch 150
Validation binary_cross_entropy = 0.534634
Epoch 151
Validation binary_cross_entropy = 0.529292
Epoch 152
Validation binary_cross_entropy = 0.507751
Epoch 153
Validation binary_cross_entropy = 0.503998
Epoch 154
Loss = 5.7702e-01, PNorm = 37.7963, GNorm = 1.7596, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.499069
Epoch 155
Validation binary_cross_entropy = 0.500493
Epoch 156
Validation binary_cross_entropy = 0.511712
Epoch 157
Validation binary_cross_entropy = 0.540127
Epoch 158
Validation binary_cross_entropy = 0.540792
Epoch 159
Loss = 5.8325e-01, PNorm = 37.8260, GNorm = 1.1409, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.492071
Epoch 160
Validation binary_cross_entropy = 0.484071
Epoch 161
Validation binary_cross_entropy = 0.515033
Epoch 162
Validation binary_cross_entropy = 0.516940
Epoch 163
Validation binary_cross_entropy = 0.501774
Epoch 164
Loss = 6.1902e-01, PNorm = 37.8583, GNorm = 1.3137, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.482569
Epoch 165
Validation binary_cross_entropy = 0.500945
Epoch 166
Validation binary_cross_entropy = 0.537650
Epoch 167
Validation binary_cross_entropy = 0.571966
Epoch 168
Validation binary_cross_entropy = 0.576678
Epoch 169
Loss = 6.0262e-01, PNorm = 37.8880, GNorm = 0.9370, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.574235
Epoch 170
Validation binary_cross_entropy = 0.563351
Epoch 171
Validation binary_cross_entropy = 0.543849
Epoch 172
Validation binary_cross_entropy = 0.537900
Epoch 173
Validation binary_cross_entropy = 0.541914
Epoch 174
Loss = 5.8110e-01, PNorm = 37.9189, GNorm = 0.9778, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.516525
Epoch 175
Validation binary_cross_entropy = 0.508639
Epoch 176
Validation binary_cross_entropy = 0.534892
Epoch 177
Validation binary_cross_entropy = 0.573011
Epoch 178
Validation binary_cross_entropy = 0.599571
Epoch 179
Loss = 5.9181e-01, PNorm = 37.9521, GNorm = 1.4151, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.564280
Epoch 180
Validation binary_cross_entropy = 0.536091
Epoch 181
Validation binary_cross_entropy = 0.537341
Epoch 182
Validation binary_cross_entropy = 0.541747
Epoch 183
Validation binary_cross_entropy = 0.545223
Epoch 184
Loss = 5.7673e-01, PNorm = 37.9919, GNorm = 1.0758, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.568444
Epoch 185
Validation binary_cross_entropy = 0.583129
Epoch 186
Validation binary_cross_entropy = 0.563039
Epoch 187
Validation binary_cross_entropy = 0.530981
Epoch 188
Validation binary_cross_entropy = 0.505538
Epoch 189
Loss = 5.8998e-01, PNorm = 38.0280, GNorm = 0.8472, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.522093
Epoch 190
Validation binary_cross_entropy = 0.547757
Epoch 191
Validation binary_cross_entropy = 0.567519
Epoch 192
Validation binary_cross_entropy = 0.573974
Epoch 193
Validation binary_cross_entropy = 0.561055
Epoch 194
Loss = 5.6932e-01, PNorm = 38.0727, GNorm = 0.9069, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.525313
Epoch 195
Validation binary_cross_entropy = 0.506961
Epoch 196
Validation binary_cross_entropy = 0.505665
Epoch 197
Validation binary_cross_entropy = 0.505717
Epoch 198
Validation binary_cross_entropy = 0.531310
Epoch 199
Loss = 6.7311e-01, PNorm = 38.1123, GNorm = 0.9576, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.546796
Epoch 200
Validation binary_cross_entropy = 0.566281
Epoch 201
Validation binary_cross_entropy = 0.561424
Epoch 202
Validation binary_cross_entropy = 0.554858
Epoch 203
Validation binary_cross_entropy = 0.530609
Epoch 204
Loss = 5.8135e-01, PNorm = 38.1436, GNorm = 1.0258, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.512060
Epoch 205
Validation binary_cross_entropy = 0.523582
Epoch 206
Validation binary_cross_entropy = 0.553876
Epoch 207
Validation binary_cross_entropy = 0.584373
Epoch 208
Validation binary_cross_entropy = 0.577469
Epoch 209
Loss = 5.7601e-01, PNorm = 38.1739, GNorm = 0.9875, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.550615
Epoch 210
Validation binary_cross_entropy = 0.528051
Epoch 211
Validation binary_cross_entropy = 0.505504
Epoch 212
Validation binary_cross_entropy = 0.503000
Epoch 213
Validation binary_cross_entropy = 0.533527
Epoch 214
Loss = 6.1557e-01, PNorm = 38.2206, GNorm = 0.7738, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.555412
Epoch 215
Validation binary_cross_entropy = 0.572727
Epoch 216
Validation binary_cross_entropy = 0.586491
Epoch 217
Validation binary_cross_entropy = 0.582960
Epoch 218
Validation binary_cross_entropy = 0.572507
Epoch 219
Loss = 5.9014e-01, PNorm = 38.2546, GNorm = 0.9639, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.557602
Epoch 220
Validation binary_cross_entropy = 0.545903
Epoch 221
Validation binary_cross_entropy = 0.548506
Epoch 222
Validation binary_cross_entropy = 0.545570
Epoch 223
Validation binary_cross_entropy = 0.545818
Epoch 224
Loss = 5.9237e-01, PNorm = 38.2885, GNorm = 0.7948, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.551436
Epoch 225
Validation binary_cross_entropy = 0.550443
Epoch 226
Validation binary_cross_entropy = 0.546938
Epoch 227
Validation binary_cross_entropy = 0.558769
Epoch 228
Validation binary_cross_entropy = 0.574259
Epoch 229
Loss = 5.8093e-01, PNorm = 38.3154, GNorm = 0.8387, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.571681
Epoch 230
Validation binary_cross_entropy = 0.554911
Epoch 231
Validation binary_cross_entropy = 0.545713
Epoch 232
Validation binary_cross_entropy = 0.546720
Epoch 233
Validation binary_cross_entropy = 0.556824
Epoch 234
Loss = 5.7173e-01, PNorm = 38.3438, GNorm = 0.8791, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.565674
Epoch 235
Validation binary_cross_entropy = 0.576959
Epoch 236
Validation binary_cross_entropy = 0.582837
Epoch 237
Validation binary_cross_entropy = 0.579358
Epoch 238
Validation binary_cross_entropy = 0.560965
Epoch 239
Loss = 6.0158e-01, PNorm = 38.3732, GNorm = 0.8175, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.552585
Epoch 240
Validation binary_cross_entropy = 0.529813
Epoch 241
Validation binary_cross_entropy = 0.513280
Epoch 242
Validation binary_cross_entropy = 0.499035
Epoch 243
Validation binary_cross_entropy = 0.512552
Epoch 244
Loss = 5.6920e-01, PNorm = 38.4151, GNorm = 0.8942, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.518771
Epoch 245
Validation binary_cross_entropy = 0.538275
Epoch 246
Validation binary_cross_entropy = 0.552899
Epoch 247
Validation binary_cross_entropy = 0.553220
Epoch 248
Validation binary_cross_entropy = 0.532634
Epoch 249
Loss = 5.6784e-01, PNorm = 38.4470, GNorm = 1.2055, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.519844
Epoch 250
Validation binary_cross_entropy = 0.516342
Epoch 251
Validation binary_cross_entropy = 0.538054
Epoch 252
Validation binary_cross_entropy = 0.544914
Epoch 253
Validation binary_cross_entropy = 0.544496
Epoch 254
Loss = 6.0007e-01, PNorm = 38.4797, GNorm = 0.7151, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.540288
Epoch 255
Validation binary_cross_entropy = 0.537972
Epoch 256
Validation binary_cross_entropy = 0.533589
Epoch 257
Validation binary_cross_entropy = 0.531192
Epoch 258
Validation binary_cross_entropy = 0.526645
Epoch 259
Loss = 5.8468e-01, PNorm = 38.5064, GNorm = 0.7265, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.527034
Epoch 260
Validation binary_cross_entropy = 0.546433
Epoch 261
Validation binary_cross_entropy = 0.574461
Epoch 262
Validation binary_cross_entropy = 0.595438
Epoch 263
Validation binary_cross_entropy = 0.612817
Epoch 264
Loss = 6.0796e-01, PNorm = 38.5332, GNorm = 0.9723, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.595860
Epoch 265
Validation binary_cross_entropy = 0.572282
Epoch 266
Validation binary_cross_entropy = 0.529085
Epoch 267
Validation binary_cross_entropy = 0.504146
Epoch 268
Validation binary_cross_entropy = 0.494931
Epoch 269
Loss = 5.9971e-01, PNorm = 38.5621, GNorm = 0.6795, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.529601
Epoch 270
Validation binary_cross_entropy = 0.567596
Epoch 271
Validation binary_cross_entropy = 0.572206
Epoch 272
Validation binary_cross_entropy = 0.551613
Epoch 273
Validation binary_cross_entropy = 0.544565
Epoch 274
Loss = 5.8745e-01, PNorm = 38.6000, GNorm = 0.9789, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.543097
Epoch 275
Validation binary_cross_entropy = 0.527442
Epoch 276
Validation binary_cross_entropy = 0.547481
Epoch 277
Validation binary_cross_entropy = 0.592273
Epoch 278
Validation binary_cross_entropy = 0.616643
Epoch 279
Loss = 6.3003e-01, PNorm = 38.6381, GNorm = 1.2265, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.610708
Epoch 280
Validation binary_cross_entropy = 0.584256
Epoch 281
Validation binary_cross_entropy = 0.564925
Epoch 282
Validation binary_cross_entropy = 0.554250
Epoch 283
Validation binary_cross_entropy = 0.560800
Epoch 284
Loss = 5.7631e-01, PNorm = 38.6670, GNorm = 0.9242, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.572235
Epoch 285
Validation binary_cross_entropy = 0.590013
Epoch 286
Validation binary_cross_entropy = 0.595487
Epoch 287
Validation binary_cross_entropy = 0.586057
Epoch 288
Validation binary_cross_entropy = 0.574422
Epoch 289
Loss = 6.2836e-01, PNorm = 38.6918, GNorm = 0.7326, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.573045
Epoch 290
Validation binary_cross_entropy = 0.559605
Epoch 291
Validation binary_cross_entropy = 0.553591
Epoch 292
Validation binary_cross_entropy = 0.558532
Epoch 293
Validation binary_cross_entropy = 0.559150
Epoch 294
Loss = 5.8698e-01, PNorm = 38.7335, GNorm = 1.0467, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.556103
Epoch 295
Validation binary_cross_entropy = 0.553494
Epoch 296
Validation binary_cross_entropy = 0.553043
Epoch 297
Validation binary_cross_entropy = 0.558132
Epoch 298
Validation binary_cross_entropy = 0.565060
Epoch 299
Loss = 6.0378e-01, PNorm = 38.7699, GNorm = 1.2389, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.564731
Model 0 best validation binary_cross_entropy = 0.292273 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.223972
Ensemble test binary_cross_entropy = 0.223972
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.336679
Epoch 1
Validation binary_cross_entropy = 0.292352
Epoch 2
Validation binary_cross_entropy = 0.408664
Epoch 3
Validation binary_cross_entropy = 0.881566
Epoch 4
Loss = 7.5936e-01, PNorm = 36.3695, GNorm = 7.7226, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.584564
Epoch 5
Validation binary_cross_entropy = 0.298178
Epoch 6
Validation binary_cross_entropy = 0.436532
Epoch 7
Validation binary_cross_entropy = 1.178476
Epoch 8
Validation binary_cross_entropy = 0.404552
Epoch 9
Loss = 7.8407e-01, PNorm = 36.4331, GNorm = 5.5666, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.339151
Epoch 10
Validation binary_cross_entropy = 0.554971
Epoch 11
Validation binary_cross_entropy = 0.616052
Epoch 12
Validation binary_cross_entropy = 0.416023
Epoch 13
Validation binary_cross_entropy = 0.347156
Epoch 14
Loss = 8.4245e-01, PNorm = 36.5099, GNorm = 3.7532, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.404351
Epoch 15
Validation binary_cross_entropy = 0.550384
Epoch 16
Validation binary_cross_entropy = 0.429069
Epoch 17
Validation binary_cross_entropy = 0.366457
Epoch 18
Validation binary_cross_entropy = 0.443162
Epoch 19
Loss = 6.9820e-01, PNorm = 36.5767, GNorm = 3.6012, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.520046
Epoch 20
Validation binary_cross_entropy = 0.384970
Epoch 21
Validation binary_cross_entropy = 0.399933
Epoch 22
Validation binary_cross_entropy = 0.477118
Epoch 23
Validation binary_cross_entropy = 0.481100
Epoch 24
Loss = 6.2540e-01, PNorm = 36.6384, GNorm = 2.1053, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.433563
Epoch 25
Validation binary_cross_entropy = 0.502218
Epoch 26
Validation binary_cross_entropy = 0.706986
Epoch 27
Validation binary_cross_entropy = 0.580409
Epoch 28
Validation binary_cross_entropy = 0.422626
Epoch 29
Loss = 6.2273e-01, PNorm = 36.6937, GNorm = 2.5470, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.400097
Epoch 30
Validation binary_cross_entropy = 0.487901
Epoch 31
Validation binary_cross_entropy = 0.477846
Epoch 32
Validation binary_cross_entropy = 0.453005
Epoch 33
Validation binary_cross_entropy = 0.399903
Epoch 34
Loss = 6.5036e-01, PNorm = 36.7395, GNorm = 3.2532, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.444567
Epoch 35
Validation binary_cross_entropy = 0.494836
Epoch 36
Validation binary_cross_entropy = 0.546457
Epoch 37
Validation binary_cross_entropy = 0.467781
Epoch 38
Validation binary_cross_entropy = 0.424130
Epoch 39
Loss = 6.3140e-01, PNorm = 36.7936, GNorm = 2.0871, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.428294
Epoch 40
Validation binary_cross_entropy = 0.486989
Epoch 41
Validation binary_cross_entropy = 0.503353
Epoch 42
Validation binary_cross_entropy = 0.483135
Epoch 43
Validation binary_cross_entropy = 0.488070
Epoch 44
Loss = 6.6253e-01, PNorm = 36.8508, GNorm = 1.3251, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.509967
Epoch 45
Validation binary_cross_entropy = 0.538897
Epoch 46
Validation binary_cross_entropy = 0.526808
Epoch 47
Validation binary_cross_entropy = 0.536788
Epoch 48
Validation binary_cross_entropy = 0.488571
Epoch 49
Loss = 6.1704e-01, PNorm = 36.9090, GNorm = 1.8898, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.427617
Epoch 50
Validation binary_cross_entropy = 0.455829
Epoch 51
Validation binary_cross_entropy = 0.556765
Epoch 52
Validation binary_cross_entropy = 0.551464
Epoch 53
Validation binary_cross_entropy = 0.513507
Epoch 54
Loss = 5.9380e-01, PNorm = 36.9714, GNorm = 1.9430, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.468662
Epoch 55
Validation binary_cross_entropy = 0.470341
Epoch 56
Validation binary_cross_entropy = 0.559147
Epoch 57
Validation binary_cross_entropy = 0.634065
Epoch 58
Validation binary_cross_entropy = 0.557619
Epoch 59
Loss = 5.7438e-01, PNorm = 37.0283, GNorm = 1.5625, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.510561
Epoch 60
Validation binary_cross_entropy = 0.513111
Epoch 61
Validation binary_cross_entropy = 0.539309
Epoch 62
Validation binary_cross_entropy = 0.542912
Epoch 63
Validation binary_cross_entropy = 0.547479
Epoch 64
Loss = 6.2237e-01, PNorm = 37.0782, GNorm = 1.4252, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.569025
Epoch 65
Validation binary_cross_entropy = 0.533885
Epoch 66
Validation binary_cross_entropy = 0.499988
Epoch 67
Validation binary_cross_entropy = 0.487182
Epoch 68
Validation binary_cross_entropy = 0.520879
Epoch 69
Loss = 5.9034e-01, PNorm = 37.1281, GNorm = 1.1380, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.551128
Epoch 70
Validation binary_cross_entropy = 0.559065
Epoch 71
Validation binary_cross_entropy = 0.551762
Epoch 72
Validation binary_cross_entropy = 0.537094
Epoch 73
Validation binary_cross_entropy = 0.537179
Epoch 74
Loss = 5.7387e-01, PNorm = 37.1746, GNorm = 1.1521, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.560608
Epoch 75
Validation binary_cross_entropy = 0.570400
Epoch 76
Validation binary_cross_entropy = 0.586603
Epoch 77
Validation binary_cross_entropy = 0.562046
Epoch 78
Validation binary_cross_entropy = 0.535052
Epoch 79
Loss = 6.1704e-01, PNorm = 37.2248, GNorm = 1.3403, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.519976
Epoch 80
Validation binary_cross_entropy = 0.517714
Epoch 81
Validation binary_cross_entropy = 0.518741
Epoch 82
Validation binary_cross_entropy = 0.539143
Epoch 83
Validation binary_cross_entropy = 0.544660
Epoch 84
Loss = 6.0371e-01, PNorm = 37.2695, GNorm = 1.5695, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.552290
Epoch 85
Validation binary_cross_entropy = 0.573897
Epoch 86
Validation binary_cross_entropy = 0.633140
Epoch 87
Validation binary_cross_entropy = 0.629240
Epoch 88
Validation binary_cross_entropy = 0.541850
Epoch 89
Loss = 6.4591e-01, PNorm = 37.3135, GNorm = 1.3802, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.503866
Epoch 90
Validation binary_cross_entropy = 0.545964
Epoch 91
Validation binary_cross_entropy = 0.604686
Epoch 92
Validation binary_cross_entropy = 0.518435
Epoch 93
Validation binary_cross_entropy = 0.460430
Epoch 94
Loss = 6.9327e-01, PNorm = 37.3424, GNorm = 2.0022, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.475932
Epoch 95
Validation binary_cross_entropy = 0.535618
Epoch 96
Validation binary_cross_entropy = 0.612398
Epoch 97
Validation binary_cross_entropy = 0.641702
Epoch 98
Validation binary_cross_entropy = 0.562134
Epoch 99
Loss = 6.0739e-01, PNorm = 37.3840, GNorm = 1.0914, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.523105
Epoch 100
Validation binary_cross_entropy = 0.510683
Epoch 101
Validation binary_cross_entropy = 0.509634
Epoch 102
Validation binary_cross_entropy = 0.514837
Epoch 103
Validation binary_cross_entropy = 0.550681
Epoch 104
Loss = 5.8320e-01, PNorm = 37.4303, GNorm = 1.0820, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.607951
Epoch 105
Validation binary_cross_entropy = 0.578624
Epoch 106
Validation binary_cross_entropy = 0.502039
Epoch 107
Validation binary_cross_entropy = 0.469352
Epoch 108
Validation binary_cross_entropy = 0.483260
Epoch 109
Loss = 5.9156e-01, PNorm = 37.4712, GNorm = 1.4247, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.541930
Epoch 110
Validation binary_cross_entropy = 0.568883
Epoch 111
Validation binary_cross_entropy = 0.497665
Epoch 112
Validation binary_cross_entropy = 0.466780
Epoch 113
Validation binary_cross_entropy = 0.481236
Epoch 114
Loss = 5.9928e-01, PNorm = 37.5153, GNorm = 1.4301, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.503883
Epoch 115
Validation binary_cross_entropy = 0.556986
Epoch 116
Validation binary_cross_entropy = 0.609612
Epoch 117
Validation binary_cross_entropy = 0.603982
Epoch 118
Validation binary_cross_entropy = 0.524474
Epoch 119
Loss = 6.1535e-01, PNorm = 37.5616, GNorm = 1.1285, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.464555
Epoch 120
Validation binary_cross_entropy = 0.446233
Epoch 121
Validation binary_cross_entropy = 0.499977
Epoch 122
Validation binary_cross_entropy = 0.598272
Epoch 123
Validation binary_cross_entropy = 0.606478
Epoch 124
Loss = 6.2538e-01, PNorm = 37.6128, GNorm = 1.3248, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.545651
Epoch 125
Validation binary_cross_entropy = 0.497256
Epoch 126
Validation binary_cross_entropy = 0.502516
Epoch 127
Validation binary_cross_entropy = 0.523898
Epoch 128
Validation binary_cross_entropy = 0.549894
Epoch 129
Loss = 6.1000e-01, PNorm = 37.6598, GNorm = 1.1734, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.572894
Epoch 130
Validation binary_cross_entropy = 0.569590
Epoch 131
Validation binary_cross_entropy = 0.557045
Epoch 132
Validation binary_cross_entropy = 0.553478
Epoch 133
Validation binary_cross_entropy = 0.517392
Epoch 134
Loss = 5.4480e-01, PNorm = 37.7074, GNorm = 0.9632, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.506052
Epoch 135
Validation binary_cross_entropy = 0.512646
Epoch 136
Validation binary_cross_entropy = 0.499142
Epoch 137
Validation binary_cross_entropy = 0.491197
Epoch 138
Validation binary_cross_entropy = 0.512339
Epoch 139
Loss = 6.2091e-01, PNorm = 37.7445, GNorm = 1.3238, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.538001
Epoch 140
Validation binary_cross_entropy = 0.545601
Epoch 141
Validation binary_cross_entropy = 0.517980
Epoch 142
Validation binary_cross_entropy = 0.493352
Epoch 143
Validation binary_cross_entropy = 0.456323
Epoch 144
Loss = 6.2411e-01, PNorm = 37.7914, GNorm = 1.2588, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.460401
Epoch 145
Validation binary_cross_entropy = 0.485030
Epoch 146
Validation binary_cross_entropy = 0.522931
Epoch 147
Validation binary_cross_entropy = 0.523967
Epoch 148
Validation binary_cross_entropy = 0.517612
Epoch 149
Loss = 6.1519e-01, PNorm = 37.8286, GNorm = 0.9799, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.535211
Epoch 150
Validation binary_cross_entropy = 0.546289
Epoch 151
Validation binary_cross_entropy = 0.596729
Epoch 152
Validation binary_cross_entropy = 0.620052
Epoch 153
Validation binary_cross_entropy = 0.598761
Epoch 154
Loss = 5.8987e-01, PNorm = 37.8639, GNorm = 0.9035, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.569454
Epoch 155
Validation binary_cross_entropy = 0.540279
Epoch 156
Validation binary_cross_entropy = 0.525572
Epoch 157
Validation binary_cross_entropy = 0.534741
Epoch 158
Validation binary_cross_entropy = 0.566321
Epoch 159
Loss = 5.7362e-01, PNorm = 37.9067, GNorm = 0.9755, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.581825
Epoch 160
Validation binary_cross_entropy = 0.550266
Epoch 161
Validation binary_cross_entropy = 0.509514
Epoch 162
Validation binary_cross_entropy = 0.517244
Epoch 163
Validation binary_cross_entropy = 0.521448
Epoch 164
Loss = 6.0134e-01, PNorm = 37.9535, GNorm = 1.5275, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.528489
Epoch 165
Validation binary_cross_entropy = 0.542547
Epoch 166
Validation binary_cross_entropy = 0.558999
Epoch 167
Validation binary_cross_entropy = 0.560717
Epoch 168
Validation binary_cross_entropy = 0.552862
Epoch 169
Loss = 5.7773e-01, PNorm = 37.9878, GNorm = 1.0635, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.556968
Epoch 170
Validation binary_cross_entropy = 0.541620
Epoch 171
Validation binary_cross_entropy = 0.499600
Epoch 172
Validation binary_cross_entropy = 0.476810
Epoch 173
Validation binary_cross_entropy = 0.496685
Epoch 174
Loss = 5.9498e-01, PNorm = 38.0168, GNorm = 1.0177, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.528463
Epoch 175
Validation binary_cross_entropy = 0.553594
Epoch 176
Validation binary_cross_entropy = 0.555156
Epoch 177
Validation binary_cross_entropy = 0.540786
Epoch 178
Validation binary_cross_entropy = 0.535298
Epoch 179
Loss = 5.8815e-01, PNorm = 38.0556, GNorm = 1.1724, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.539435
Epoch 180
Validation binary_cross_entropy = 0.508059
Epoch 181
Validation binary_cross_entropy = 0.516110
Epoch 182
Validation binary_cross_entropy = 0.531573
Epoch 183
Validation binary_cross_entropy = 0.544980
Epoch 184
Loss = 5.8412e-01, PNorm = 38.0812, GNorm = 0.9969, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.583366
Epoch 185
Validation binary_cross_entropy = 0.611613
Epoch 186
Validation binary_cross_entropy = 0.618629
Epoch 187
Validation binary_cross_entropy = 0.601756
Epoch 188
Validation binary_cross_entropy = 0.587764
Epoch 189
Loss = 5.9942e-01, PNorm = 38.1185, GNorm = 0.9837, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.559045
Epoch 190
Validation binary_cross_entropy = 0.541414
Epoch 191
Validation binary_cross_entropy = 0.529559
Epoch 192
Validation binary_cross_entropy = 0.531293
Epoch 193
Validation binary_cross_entropy = 0.554165
Epoch 194
Loss = 6.0320e-01, PNorm = 38.1649, GNorm = 1.0970, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.563942
Epoch 195
Validation binary_cross_entropy = 0.571775
Epoch 196
Validation binary_cross_entropy = 0.572890
Epoch 197
Validation binary_cross_entropy = 0.571910
Epoch 198
Validation binary_cross_entropy = 0.564738
Epoch 199
Loss = 6.3403e-01, PNorm = 38.2098, GNorm = 0.7954, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.559926
Epoch 200
Validation binary_cross_entropy = 0.540903
Epoch 201
Validation binary_cross_entropy = 0.521326
Epoch 202
Validation binary_cross_entropy = 0.512496
Epoch 203
Validation binary_cross_entropy = 0.521600
Epoch 204
Loss = 5.8527e-01, PNorm = 38.2476, GNorm = 0.9181, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.539209
Epoch 205
Validation binary_cross_entropy = 0.552349
Epoch 206
Validation binary_cross_entropy = 0.562886
Epoch 207
Validation binary_cross_entropy = 0.560986
Epoch 208
Validation binary_cross_entropy = 0.552525
Epoch 209
Loss = 5.7168e-01, PNorm = 38.2756, GNorm = 0.8086, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.542051
Epoch 210
Validation binary_cross_entropy = 0.541093
Epoch 211
Validation binary_cross_entropy = 0.535776
Epoch 212
Validation binary_cross_entropy = 0.532030
Epoch 213
Validation binary_cross_entropy = 0.558890
Epoch 214
Loss = 5.9985e-01, PNorm = 38.3034, GNorm = 0.9162, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.583982
Epoch 215
Validation binary_cross_entropy = 0.576988
Epoch 216
Validation binary_cross_entropy = 0.572247
Epoch 217
Validation binary_cross_entropy = 0.553347
Epoch 218
Validation binary_cross_entropy = 0.558587
Epoch 219
Loss = 5.5706e-01, PNorm = 38.3404, GNorm = 0.8072, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.548720
Epoch 220
Validation binary_cross_entropy = 0.534637
Epoch 221
Validation binary_cross_entropy = 0.529962
Epoch 222
Validation binary_cross_entropy = 0.512811
Epoch 223
Validation binary_cross_entropy = 0.537230
Epoch 224
Loss = 5.7292e-01, PNorm = 38.3791, GNorm = 1.0709, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.562646
Epoch 225
Validation binary_cross_entropy = 0.611980
Epoch 226
Validation binary_cross_entropy = 0.649216
Epoch 227
Validation binary_cross_entropy = 0.648962
Epoch 228
Validation binary_cross_entropy = 0.618677
Epoch 229
Loss = 6.0696e-01, PNorm = 38.4220, GNorm = 0.9938, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.568319
Epoch 230
Validation binary_cross_entropy = 0.537840
Epoch 231
Validation binary_cross_entropy = 0.526054
Epoch 232
Validation binary_cross_entropy = 0.519231
Epoch 233
Validation binary_cross_entropy = 0.538790
Epoch 234
Loss = 6.0317e-01, PNorm = 38.4673, GNorm = 0.7773, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.575911
Epoch 235
Validation binary_cross_entropy = 0.578300
Epoch 236
Validation binary_cross_entropy = 0.581492
Epoch 237
Validation binary_cross_entropy = 0.575397
Epoch 238
Validation binary_cross_entropy = 0.567001
Epoch 239
Loss = 5.7264e-01, PNorm = 38.5017, GNorm = 0.6532, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.564086
Epoch 240
Validation binary_cross_entropy = 0.569165
Epoch 241
Validation binary_cross_entropy = 0.581806
Epoch 242
Validation binary_cross_entropy = 0.562152
Epoch 243
Validation binary_cross_entropy = 0.532632
Epoch 244
Loss = 6.1140e-01, PNorm = 38.5377, GNorm = 1.0680, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.535235
Epoch 245
Validation binary_cross_entropy = 0.566083
Epoch 246
Validation binary_cross_entropy = 0.602756
Epoch 247
Validation binary_cross_entropy = 0.609681
Epoch 248
Validation binary_cross_entropy = 0.630159
Epoch 249
Loss = 6.0945e-01, PNorm = 38.5764, GNorm = 0.7679, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.623026
Epoch 250
Validation binary_cross_entropy = 0.615937
Epoch 251
Validation binary_cross_entropy = 0.593804
Epoch 252
Validation binary_cross_entropy = 0.573930
Epoch 253
Validation binary_cross_entropy = 0.544232
Epoch 254
Loss = 5.5717e-01, PNorm = 38.6104, GNorm = 0.7373, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.542409
Epoch 255
Validation binary_cross_entropy = 0.549261
Epoch 256
Validation binary_cross_entropy = 0.564828
Epoch 257
Validation binary_cross_entropy = 0.585982
Epoch 258
Validation binary_cross_entropy = 0.569247
Epoch 259
Loss = 5.5853e-01, PNorm = 38.6470, GNorm = 0.7862, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.514714
Epoch 260
Validation binary_cross_entropy = 0.465605
Epoch 261
Validation binary_cross_entropy = 0.458043
Epoch 262
Validation binary_cross_entropy = 0.521155
Epoch 263
Validation binary_cross_entropy = 0.591620
Epoch 264
Loss = 6.0571e-01, PNorm = 38.6774, GNorm = 0.7927, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.620231
Epoch 265
Validation binary_cross_entropy = 0.617000
Epoch 266
Validation binary_cross_entropy = 0.563333
Epoch 267
Validation binary_cross_entropy = 0.531708
Epoch 268
Validation binary_cross_entropy = 0.526440
Epoch 269
Loss = 5.7007e-01, PNorm = 38.7185, GNorm = 0.9945, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.526353
Epoch 270
Validation binary_cross_entropy = 0.546587
Epoch 271
Validation binary_cross_entropy = 0.575924
Epoch 272
Validation binary_cross_entropy = 0.591269
Epoch 273
Validation binary_cross_entropy = 0.605200
Epoch 274
Loss = 5.8012e-01, PNorm = 38.7688, GNorm = 0.8362, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.605260
Epoch 275
Validation binary_cross_entropy = 0.597910
Epoch 276
Validation binary_cross_entropy = 0.595215
Epoch 277
Validation binary_cross_entropy = 0.581327
Epoch 278
Validation binary_cross_entropy = 0.561803
Epoch 279
Loss = 5.6525e-01, PNorm = 38.8136, GNorm = 0.9079, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.547297
Epoch 280
Validation binary_cross_entropy = 0.532025
Epoch 281
Validation binary_cross_entropy = 0.514919
Epoch 282
Validation binary_cross_entropy = 0.505512
Epoch 283
Validation binary_cross_entropy = 0.511606
Epoch 284
Loss = 5.8596e-01, PNorm = 38.8490, GNorm = 0.8690, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.518858
Epoch 285
Validation binary_cross_entropy = 0.527241
Epoch 286
Validation binary_cross_entropy = 0.555707
Epoch 287
Validation binary_cross_entropy = 0.593142
Epoch 288
Validation binary_cross_entropy = 0.602230
Epoch 289
Loss = 5.4545e-01, PNorm = 38.9024, GNorm = 0.7629, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.589919
Epoch 290
Validation binary_cross_entropy = 0.556573
Epoch 291
Validation binary_cross_entropy = 0.529773
Epoch 292
Validation binary_cross_entropy = 0.517793
Epoch 293
Validation binary_cross_entropy = 0.521029
Epoch 294
Loss = 6.2415e-01, PNorm = 38.9464, GNorm = 0.8439, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.529840
Epoch 295
Validation binary_cross_entropy = 0.542360
Epoch 296
Validation binary_cross_entropy = 0.542618
Epoch 297
Validation binary_cross_entropy = 0.543984
Epoch 298
Validation binary_cross_entropy = 0.548785
Epoch 299
Loss = 5.9037e-01, PNorm = 38.9881, GNorm = 0.8939, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.542435
Model 0 best validation binary_cross_entropy = 0.292352 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.229356
Ensemble test binary_cross_entropy = 0.229356
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.351440
Epoch 1
Validation binary_cross_entropy = 0.291981
Epoch 2
Validation binary_cross_entropy = 0.372771
Epoch 3
Validation binary_cross_entropy = 0.948063
Epoch 4
Loss = 8.4850e-01, PNorm = 36.3700, GNorm = 8.1279, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.616355
Epoch 5
Validation binary_cross_entropy = 0.297593
Epoch 6
Validation binary_cross_entropy = 0.325795
Epoch 7
Validation binary_cross_entropy = 0.967769
Epoch 8
Validation binary_cross_entropy = 0.527104
Epoch 9
Loss = 6.2674e-01, PNorm = 36.4310, GNorm = 3.1532, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.317831
Epoch 10
Validation binary_cross_entropy = 0.422289
Epoch 11
Validation binary_cross_entropy = 0.697081
Epoch 12
Validation binary_cross_entropy = 0.415282
Epoch 13
Validation binary_cross_entropy = 0.347502
Epoch 14
Loss = 8.2429e-01, PNorm = 36.5033, GNorm = 5.1271, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.481918
Epoch 15
Validation binary_cross_entropy = 0.715929
Epoch 16
Validation binary_cross_entropy = 0.420614
Epoch 17
Validation binary_cross_entropy = 0.365584
Epoch 18
Validation binary_cross_entropy = 0.476820
Epoch 19
Loss = 7.1587e-01, PNorm = 36.5681, GNorm = 4.8613, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.732958
Epoch 20
Validation binary_cross_entropy = 0.452737
Epoch 21
Validation binary_cross_entropy = 0.446548
Epoch 22
Validation binary_cross_entropy = 0.581905
Epoch 23
Validation binary_cross_entropy = 0.524581
Epoch 24
Loss = 6.4845e-01, PNorm = 36.6307, GNorm = 4.1256, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.418588
Epoch 25
Validation binary_cross_entropy = 0.452333
Epoch 26
Validation binary_cross_entropy = 0.532012
Epoch 27
Validation binary_cross_entropy = 0.527532
Epoch 28
Validation binary_cross_entropy = 0.511462
Epoch 29
Loss = 6.1404e-01, PNorm = 36.6846, GNorm = 2.2008, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.444361
Epoch 30
Validation binary_cross_entropy = 0.496091
Epoch 31
Validation binary_cross_entropy = 0.629719
Epoch 32
Validation binary_cross_entropy = 0.557148
Epoch 33
Validation binary_cross_entropy = 0.424478
Epoch 34
Loss = 6.2766e-01, PNorm = 36.7328, GNorm = 2.6108, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.351497
Epoch 35
Validation binary_cross_entropy = 0.453717
Epoch 36
Validation binary_cross_entropy = 0.678564
Epoch 37
Validation binary_cross_entropy = 0.506815
Epoch 38
Validation binary_cross_entropy = 0.401967
Epoch 39
Loss = 6.7932e-01, PNorm = 36.7830, GNorm = 2.0119, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.459258
Epoch 40
Validation binary_cross_entropy = 0.593572
Epoch 41
Validation binary_cross_entropy = 0.656612
Epoch 42
Validation binary_cross_entropy = 0.555478
Epoch 43
Validation binary_cross_entropy = 0.518777
Epoch 44
Loss = 6.6565e-01, PNorm = 36.8365, GNorm = 2.4508, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.537252
Epoch 45
Validation binary_cross_entropy = 0.612782
Epoch 46
Validation binary_cross_entropy = 0.554355
Epoch 47
Validation binary_cross_entropy = 0.476338
Epoch 48
Validation binary_cross_entropy = 0.458621
Epoch 49
Loss = 5.8283e-01, PNorm = 36.8926, GNorm = 2.0739, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.462880
Epoch 50
Validation binary_cross_entropy = 0.473599
Epoch 51
Validation binary_cross_entropy = 0.478533
Epoch 52
Validation binary_cross_entropy = 0.483245
Epoch 53
Validation binary_cross_entropy = 0.466803
Epoch 54
Loss = 6.4314e-01, PNorm = 36.9461, GNorm = 2.3291, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.450648
Epoch 55
Validation binary_cross_entropy = 0.518810
Epoch 56
Validation binary_cross_entropy = 0.615235
Epoch 57
Validation binary_cross_entropy = 0.636383
Epoch 58
Validation binary_cross_entropy = 0.461889
Epoch 59
Loss = 5.9952e-01, PNorm = 37.0016, GNorm = 2.4732, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.441903
Epoch 60
Validation binary_cross_entropy = 0.529145
Epoch 61
Validation binary_cross_entropy = 0.639709
Epoch 62
Validation binary_cross_entropy = 0.589961
Epoch 63
Validation binary_cross_entropy = 0.514765
Epoch 64
Loss = 6.4829e-01, PNorm = 37.0483, GNorm = 1.5559, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.486621
Epoch 65
Validation binary_cross_entropy = 0.501746
Epoch 66
Validation binary_cross_entropy = 0.517814
Epoch 67
Validation binary_cross_entropy = 0.539861
Epoch 68
Validation binary_cross_entropy = 0.586546
Epoch 69
Loss = 5.7138e-01, PNorm = 37.0955, GNorm = 1.5160, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.594652
Epoch 70
Validation binary_cross_entropy = 0.591047
Epoch 71
Validation binary_cross_entropy = 0.542684
Epoch 72
Validation binary_cross_entropy = 0.472162
Epoch 73
Validation binary_cross_entropy = 0.454902
Epoch 74
Loss = 5.4828e-01, PNorm = 37.1462, GNorm = 1.3642, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.477540
Epoch 75
Validation binary_cross_entropy = 0.526250
Epoch 76
Validation binary_cross_entropy = 0.576363
Epoch 77
Validation binary_cross_entropy = 0.582497
Epoch 78
Validation binary_cross_entropy = 0.493240
Epoch 79
Loss = 6.1646e-01, PNorm = 37.1932, GNorm = 1.4374, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.438943
Epoch 80
Validation binary_cross_entropy = 0.413996
Epoch 81
Validation binary_cross_entropy = 0.455476
Epoch 82
Validation binary_cross_entropy = 0.561153
Epoch 83
Validation binary_cross_entropy = 0.661599
Epoch 84
Loss = 6.2412e-01, PNorm = 37.2363, GNorm = 1.6708, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.618626
Epoch 85
Validation binary_cross_entropy = 0.520648
Epoch 86
Validation binary_cross_entropy = 0.477964
Epoch 87
Validation binary_cross_entropy = 0.477164
Epoch 88
Validation binary_cross_entropy = 0.514648
Epoch 89
Loss = 6.2144e-01, PNorm = 37.2852, GNorm = 1.5728, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.506321
Epoch 90
Validation binary_cross_entropy = 0.513248
Epoch 91
Validation binary_cross_entropy = 0.500628
Epoch 92
Validation binary_cross_entropy = 0.491911
Epoch 93
Validation binary_cross_entropy = 0.491561
Epoch 94
Loss = 5.7887e-01, PNorm = 37.3218, GNorm = 1.2740, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.501656
Epoch 95
Validation binary_cross_entropy = 0.522524
Epoch 96
Validation binary_cross_entropy = 0.511156
Epoch 97
Validation binary_cross_entropy = 0.535575
Epoch 98
Validation binary_cross_entropy = 0.537712
Epoch 99
Loss = 5.8262e-01, PNorm = 37.3641, GNorm = 1.1838, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.534304
Epoch 100
Validation binary_cross_entropy = 0.524630
Epoch 101
Validation binary_cross_entropy = 0.540059
Epoch 102
Validation binary_cross_entropy = 0.525918
Epoch 103
Validation binary_cross_entropy = 0.484472
Epoch 104
Loss = 6.0785e-01, PNorm = 37.4057, GNorm = 1.4322, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.436126
Epoch 105
Validation binary_cross_entropy = 0.449663
Epoch 106
Validation binary_cross_entropy = 0.510181
Epoch 107
Validation binary_cross_entropy = 0.549764
Epoch 108
Validation binary_cross_entropy = 0.535023
Epoch 109
Loss = 6.0023e-01, PNorm = 37.4540, GNorm = 1.5903, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.477675
Epoch 110
Validation binary_cross_entropy = 0.442258
Epoch 111
Validation binary_cross_entropy = 0.467276
Epoch 112
Validation binary_cross_entropy = 0.520578
Epoch 113
Validation binary_cross_entropy = 0.566143
Epoch 114
Loss = 6.2103e-01, PNorm = 37.4963, GNorm = 1.4438, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.583740
Epoch 115
Validation binary_cross_entropy = 0.603180
Epoch 116
Validation binary_cross_entropy = 0.562381
Epoch 117
Validation binary_cross_entropy = 0.511728
Epoch 118
Validation binary_cross_entropy = 0.498038
Epoch 119
Loss = 5.5205e-01, PNorm = 37.5446, GNorm = 1.0717, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.513342
Epoch 120
Validation binary_cross_entropy = 0.502506
Epoch 121
Validation binary_cross_entropy = 0.526920
Epoch 122
Validation binary_cross_entropy = 0.594286
Epoch 123
Validation binary_cross_entropy = 0.530009
Epoch 124
Loss = 5.9018e-01, PNorm = 37.5921, GNorm = 1.7056, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.446685
Epoch 125
Validation binary_cross_entropy = 0.457203
Epoch 126
Validation binary_cross_entropy = 0.517791
Epoch 127
Validation binary_cross_entropy = 0.522300
Epoch 128
Validation binary_cross_entropy = 0.518858
Epoch 129
Loss = 5.9631e-01, PNorm = 37.6373, GNorm = 1.4262, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.490855
Epoch 130
Validation binary_cross_entropy = 0.498646
Epoch 131
Validation binary_cross_entropy = 0.524959
Epoch 132
Validation binary_cross_entropy = 0.568726
Epoch 133
Validation binary_cross_entropy = 0.562322
Epoch 134
Loss = 5.6750e-01, PNorm = 37.6706, GNorm = 1.0241, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.542134
Epoch 135
Validation binary_cross_entropy = 0.514372
Epoch 136
Validation binary_cross_entropy = 0.500249
Epoch 137
Validation binary_cross_entropy = 0.508775
Epoch 138
Validation binary_cross_entropy = 0.530907
Epoch 139
Loss = 5.7205e-01, PNorm = 37.7053, GNorm = 1.2507, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.588008
Epoch 140
Validation binary_cross_entropy = 0.578198
Epoch 141
Validation binary_cross_entropy = 0.544214
Epoch 142
Validation binary_cross_entropy = 0.525620
Epoch 143
Validation binary_cross_entropy = 0.529713
Epoch 144
Loss = 6.1627e-01, PNorm = 37.7522, GNorm = 1.1501, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.544478
Epoch 145
Validation binary_cross_entropy = 0.546162
Epoch 146
Validation binary_cross_entropy = 0.556153
Epoch 147
Validation binary_cross_entropy = 0.552186
Epoch 148
Validation binary_cross_entropy = 0.564328
Epoch 149
Loss = 5.9553e-01, PNorm = 37.7923, GNorm = 1.1362, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.537182
Epoch 150
Validation binary_cross_entropy = 0.505989
Epoch 151
Validation binary_cross_entropy = 0.521420
Epoch 152
Validation binary_cross_entropy = 0.541672
Epoch 153
Validation binary_cross_entropy = 0.549300
Epoch 154
Loss = 6.1375e-01, PNorm = 37.8421, GNorm = 1.1373, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.560867
Epoch 155
Validation binary_cross_entropy = 0.582543
Epoch 156
Validation binary_cross_entropy = 0.569679
Epoch 157
Validation binary_cross_entropy = 0.556529
Epoch 158
Validation binary_cross_entropy = 0.498935
Epoch 159
Loss = 6.1705e-01, PNorm = 37.8874, GNorm = 1.0466, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.497166
Epoch 160
Validation binary_cross_entropy = 0.519811
Epoch 161
Validation binary_cross_entropy = 0.550860
Epoch 162
Validation binary_cross_entropy = 0.566553
Epoch 163
Validation binary_cross_entropy = 0.556943
Epoch 164
Loss = 5.7943e-01, PNorm = 37.9287, GNorm = 1.0254, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.539253
Epoch 165
Validation binary_cross_entropy = 0.520343
Epoch 166
Validation binary_cross_entropy = 0.510515
Epoch 167
Validation binary_cross_entropy = 0.512531
Epoch 168
Validation binary_cross_entropy = 0.516335
Epoch 169
Loss = 6.0089e-01, PNorm = 37.9643, GNorm = 1.0202, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.535452
Epoch 170
Validation binary_cross_entropy = 0.550539
Epoch 171
Validation binary_cross_entropy = 0.634732
Epoch 172
Validation binary_cross_entropy = 0.584325
Epoch 173
Validation binary_cross_entropy = 0.499272
Epoch 174
Loss = 6.2370e-01, PNorm = 37.9924, GNorm = 0.9379, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.482288
Epoch 175
Validation binary_cross_entropy = 0.506593
Epoch 176
Validation binary_cross_entropy = 0.526974
Epoch 177
Validation binary_cross_entropy = 0.533902
Epoch 178
Validation binary_cross_entropy = 0.539237
Epoch 179
Loss = 5.9796e-01, PNorm = 38.0232, GNorm = 1.0263, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.551375
Epoch 180
Validation binary_cross_entropy = 0.548674
Epoch 181
Validation binary_cross_entropy = 0.541530
Epoch 182
Validation binary_cross_entropy = 0.532386
Epoch 183
Validation binary_cross_entropy = 0.526944
Epoch 184
Loss = 6.0143e-01, PNorm = 38.0531, GNorm = 1.2174, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.528904
Epoch 185
Validation binary_cross_entropy = 0.545502
Epoch 186
Validation binary_cross_entropy = 0.567754
Epoch 187
Validation binary_cross_entropy = 0.585210
Epoch 188
Validation binary_cross_entropy = 0.566586
Epoch 189
Loss = 5.6938e-01, PNorm = 38.0824, GNorm = 0.9313, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.552690
Epoch 190
Validation binary_cross_entropy = 0.544818
Epoch 191
Validation binary_cross_entropy = 0.542954
Epoch 192
Validation binary_cross_entropy = 0.533664
Epoch 193
Validation binary_cross_entropy = 0.537181
Epoch 194
Loss = 5.9076e-01, PNorm = 38.1141, GNorm = 0.7328, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.558447
Epoch 195
Validation binary_cross_entropy = 0.572748
Epoch 196
Validation binary_cross_entropy = 0.584112
Epoch 197
Validation binary_cross_entropy = 0.573665
Epoch 198
Validation binary_cross_entropy = 0.555952
Epoch 199
Loss = 5.8869e-01, PNorm = 38.1411, GNorm = 1.0443, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.540363
Epoch 200
Validation binary_cross_entropy = 0.521886
Epoch 201
Validation binary_cross_entropy = 0.521491
Epoch 202
Validation binary_cross_entropy = 0.519374
Epoch 203
Validation binary_cross_entropy = 0.512490
Epoch 204
Loss = 6.2683e-01, PNorm = 38.1692, GNorm = 0.8079, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.517706
Epoch 205
Validation binary_cross_entropy = 0.548217
Epoch 206
Validation binary_cross_entropy = 0.580167
Epoch 207
Validation binary_cross_entropy = 0.578063
Epoch 208
Validation binary_cross_entropy = 0.565605
Epoch 209
Loss = 5.7999e-01, PNorm = 38.2006, GNorm = 0.8807, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.557292
Epoch 210
Validation binary_cross_entropy = 0.573668
Epoch 211
Validation binary_cross_entropy = 0.564933
Epoch 212
Validation binary_cross_entropy = 0.566845
Epoch 213
Validation binary_cross_entropy = 0.558181
Epoch 214
Loss = 5.6463e-01, PNorm = 38.2375, GNorm = 0.9039, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.548458
Epoch 215
Validation binary_cross_entropy = 0.544723
Epoch 216
Validation binary_cross_entropy = 0.541216
Epoch 217
Validation binary_cross_entropy = 0.534086
Epoch 218
Validation binary_cross_entropy = 0.515711
Epoch 219
Loss = 5.8977e-01, PNorm = 38.2795, GNorm = 1.0512, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.546905
Epoch 220
Validation binary_cross_entropy = 0.568168
Epoch 221
Validation binary_cross_entropy = 0.551581
Epoch 222
Validation binary_cross_entropy = 0.547582
Epoch 223
Validation binary_cross_entropy = 0.537466
Epoch 224
Loss = 5.8104e-01, PNorm = 38.3221, GNorm = 1.0909, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.528409
Epoch 225
Validation binary_cross_entropy = 0.528031
Epoch 226
Validation binary_cross_entropy = 0.509891
Epoch 227
Validation binary_cross_entropy = 0.498209
Epoch 228
Validation binary_cross_entropy = 0.499199
Epoch 229
Loss = 5.6420e-01, PNorm = 38.3651, GNorm = 0.9061, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.485381
Epoch 230
Validation binary_cross_entropy = 0.483315
Epoch 231
Validation binary_cross_entropy = 0.504622
Epoch 232
Validation binary_cross_entropy = 0.533501
Epoch 233
Validation binary_cross_entropy = 0.557222
Epoch 234
Loss = 6.4374e-01, PNorm = 38.3975, GNorm = 0.9455, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.566056
Epoch 235
Validation binary_cross_entropy = 0.566649
Epoch 236
Validation binary_cross_entropy = 0.561524
Epoch 237
Validation binary_cross_entropy = 0.541205
Epoch 238
Validation binary_cross_entropy = 0.513551
Epoch 239
Loss = 6.0495e-01, PNorm = 38.4292, GNorm = 1.0545, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.496253
Epoch 240
Validation binary_cross_entropy = 0.505208
Epoch 241
Validation binary_cross_entropy = 0.531219
Epoch 242
Validation binary_cross_entropy = 0.551034
Epoch 243
Validation binary_cross_entropy = 0.556021
Epoch 244
Loss = 5.5028e-01, PNorm = 38.4687, GNorm = 1.0216, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.538524
Epoch 245
Validation binary_cross_entropy = 0.524111
Epoch 246
Validation binary_cross_entropy = 0.518975
Epoch 247
Validation binary_cross_entropy = 0.514823
Epoch 248
Validation binary_cross_entropy = 0.526625
Epoch 249
Loss = 6.1534e-01, PNorm = 38.5021, GNorm = 0.9315, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.540867
Epoch 250
Validation binary_cross_entropy = 0.563214
Epoch 251
Validation binary_cross_entropy = 0.589126
Epoch 252
Validation binary_cross_entropy = 0.590568
Epoch 253
Validation binary_cross_entropy = 0.576892
Epoch 254
Loss = 6.3667e-01, PNorm = 38.5393, GNorm = 0.8284, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.565299
Epoch 255
Validation binary_cross_entropy = 0.551562
Epoch 256
Validation binary_cross_entropy = 0.542453
Epoch 257
Validation binary_cross_entropy = 0.538760
Epoch 258
Validation binary_cross_entropy = 0.535347
Epoch 259
Loss = 5.8989e-01, PNorm = 38.5819, GNorm = 0.7380, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.543396
Epoch 260
Validation binary_cross_entropy = 0.551275
Epoch 261
Validation binary_cross_entropy = 0.555509
Epoch 262
Validation binary_cross_entropy = 0.557976
Epoch 263
Validation binary_cross_entropy = 0.545451
Epoch 264
Loss = 5.5096e-01, PNorm = 38.6158, GNorm = 0.8381, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.530358
Epoch 265
Validation binary_cross_entropy = 0.529198
Epoch 266
Validation binary_cross_entropy = 0.523902
Epoch 267
Validation binary_cross_entropy = 0.547529
Epoch 268
Validation binary_cross_entropy = 0.546909
Epoch 269
Loss = 5.7194e-01, PNorm = 38.6462, GNorm = 1.0410, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.532001
Epoch 270
Validation binary_cross_entropy = 0.504113
Epoch 271
Validation binary_cross_entropy = 0.491494
Epoch 272
Validation binary_cross_entropy = 0.507235
Epoch 273
Validation binary_cross_entropy = 0.538063
Epoch 274
Loss = 6.1560e-01, PNorm = 38.6924, GNorm = 1.8171, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.561008
Epoch 275
Validation binary_cross_entropy = 0.543357
Epoch 276
Validation binary_cross_entropy = 0.538021
Epoch 277
Validation binary_cross_entropy = 0.541627
Epoch 278
Validation binary_cross_entropy = 0.557737
Epoch 279
Loss = 5.8566e-01, PNorm = 38.7270, GNorm = 0.8185, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.579090
Epoch 280
Validation binary_cross_entropy = 0.597060
Epoch 281
Validation binary_cross_entropy = 0.614062
Epoch 282
Validation binary_cross_entropy = 0.622239
Epoch 283
Validation binary_cross_entropy = 0.633112
Epoch 284
Loss = 5.4355e-01, PNorm = 38.7682, GNorm = 0.8964, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.615259
Epoch 285
Validation binary_cross_entropy = 0.587895
Epoch 286
Validation binary_cross_entropy = 0.563654
Epoch 287
Validation binary_cross_entropy = 0.552466
Epoch 288
Validation binary_cross_entropy = 0.552922
Epoch 289
Loss = 5.6030e-01, PNorm = 38.7985, GNorm = 0.6780, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.563515
Epoch 290
Validation binary_cross_entropy = 0.577667
Epoch 291
Validation binary_cross_entropy = 0.582788
Epoch 292
Validation binary_cross_entropy = 0.582750
Epoch 293
Validation binary_cross_entropy = 0.587039
Epoch 294
Loss = 5.7462e-01, PNorm = 38.8271, GNorm = 0.7738, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.602510
Epoch 295
Validation binary_cross_entropy = 0.607012
Epoch 296
Validation binary_cross_entropy = 0.589365
Epoch 297
Validation binary_cross_entropy = 0.575501
Epoch 298
Validation binary_cross_entropy = 0.564521
Epoch 299
Loss = 5.9440e-01, PNorm = 38.8553, GNorm = 0.9898, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.549717
Model 0 best validation binary_cross_entropy = 0.291981 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.225227
Ensemble test binary_cross_entropy = 0.225227
10-fold cross validation
	Seed 0 ==> test binary_cross_entropy = 0.242730
	Seed 1 ==> test binary_cross_entropy = 0.241346
	Seed 2 ==> test binary_cross_entropy = 0.229428
	Seed 3 ==> test binary_cross_entropy = 0.220859
	Seed 4 ==> test binary_cross_entropy = 0.231028
	Seed 5 ==> test binary_cross_entropy = 0.233865
	Seed 6 ==> test binary_cross_entropy = 0.234482
	Seed 7 ==> test binary_cross_entropy = 0.223972
	Seed 8 ==> test binary_cross_entropy = 0.229356
	Seed 9 ==> test binary_cross_entropy = 0.225227
Overall test binary_cross_entropy = 0.231229 +/- 0.006747
Elapsed time = 0:03:33
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.30000000000000004,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_binary_cross_entropy.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 500,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 500,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'binary_cross_entropy',
 'metrics': ['binary_cross_entropy'],
 'minimize_score': True,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_binary_cross_entropy.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_binary_cross_entropy.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.333326
Epoch 1
Validation binary_cross_entropy = 0.294499
Epoch 2
Validation binary_cross_entropy = 0.350152
Epoch 3
Validation binary_cross_entropy = 1.048792
Epoch 4
Loss = 7.7798e-01, PNorm = 36.3707, GNorm = 6.8975, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.750638
Epoch 5
Validation binary_cross_entropy = 0.298783
Epoch 6
Validation binary_cross_entropy = 0.292323
Epoch 7
Validation binary_cross_entropy = 0.475865
Epoch 8
Validation binary_cross_entropy = 1.060587
Epoch 9
Loss = 7.7867e-01, PNorm = 36.4349, GNorm = 7.1397, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.540949
Epoch 10
Validation binary_cross_entropy = 0.315338
Epoch 11
Validation binary_cross_entropy = 0.333316
Epoch 12
Validation binary_cross_entropy = 0.516215
Epoch 13
Validation binary_cross_entropy = 0.748781
Epoch 14
Loss = 7.7214e-01, PNorm = 36.5120, GNorm = 3.3410, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.416929
Epoch 15
Validation binary_cross_entropy = 0.338526
Epoch 16
Validation binary_cross_entropy = 0.367674
Epoch 17
Validation binary_cross_entropy = 0.476472
Epoch 18
Validation binary_cross_entropy = 0.572924
Epoch 19
Loss = 6.5176e-01, PNorm = 36.5748, GNorm = 2.1422, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.492920
Epoch 20
Validation binary_cross_entropy = 0.388994
Epoch 21
Validation binary_cross_entropy = 0.406263
Epoch 22
Validation binary_cross_entropy = 0.500623
Epoch 23
Validation binary_cross_entropy = 0.592406
Epoch 24
Loss = 6.0365e-01, PNorm = 36.6239, GNorm = 3.3411, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.492635
Epoch 25
Validation binary_cross_entropy = 0.393678
Epoch 26
Validation binary_cross_entropy = 0.420993
Epoch 27
Validation binary_cross_entropy = 0.576729
Epoch 28
Validation binary_cross_entropy = 0.649632
Epoch 29
Loss = 6.1655e-01, PNorm = 36.6733, GNorm = 2.4032, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.467546
Epoch 30
Validation binary_cross_entropy = 0.394056
Epoch 31
Validation binary_cross_entropy = 0.439496
Epoch 32
Validation binary_cross_entropy = 0.515696
Epoch 33
Validation binary_cross_entropy = 0.458310
Epoch 34
Loss = 6.8658e-01, PNorm = 36.7196, GNorm = 3.6411, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.398625
Epoch 35
Validation binary_cross_entropy = 0.471250
Epoch 36
Validation binary_cross_entropy = 0.569302
Epoch 37
Validation binary_cross_entropy = 0.497178
Epoch 38
Validation binary_cross_entropy = 0.403222
Epoch 39
Loss = 6.8925e-01, PNorm = 36.7628, GNorm = 2.4249, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.431270
Epoch 40
Validation binary_cross_entropy = 0.477242
Epoch 41
Validation binary_cross_entropy = 0.491928
Epoch 42
Validation binary_cross_entropy = 0.510615
Epoch 43
Validation binary_cross_entropy = 0.554803
Epoch 44
Loss = 5.9463e-01, PNorm = 36.8089, GNorm = 2.0413, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.526990
Epoch 45
Validation binary_cross_entropy = 0.531735
Epoch 46
Validation binary_cross_entropy = 0.514191
Epoch 47
Validation binary_cross_entropy = 0.488990
Epoch 48
Validation binary_cross_entropy = 0.502261
Epoch 49
Loss = 6.3286e-01, PNorm = 36.8581, GNorm = 1.6549, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.488281
Epoch 50
Validation binary_cross_entropy = 0.503776
Epoch 51
Validation binary_cross_entropy = 0.520929
Epoch 52
Validation binary_cross_entropy = 0.520679
Epoch 53
Validation binary_cross_entropy = 0.523586
Epoch 54
Loss = 6.3034e-01, PNorm = 36.9099, GNorm = 1.9821, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.547616
Epoch 55
Validation binary_cross_entropy = 0.522241
Epoch 56
Validation binary_cross_entropy = 0.522665
Epoch 57
Validation binary_cross_entropy = 0.548117
Epoch 58
Validation binary_cross_entropy = 0.558363
Epoch 59
Loss = 6.4409e-01, PNorm = 36.9642, GNorm = 2.1304, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.526611
Epoch 60
Validation binary_cross_entropy = 0.542720
Epoch 61
Validation binary_cross_entropy = 0.581880
Epoch 62
Validation binary_cross_entropy = 0.557039
Epoch 63
Validation binary_cross_entropy = 0.500821
Epoch 64
Loss = 5.8891e-01, PNorm = 37.0114, GNorm = 2.4837, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.464613
Epoch 65
Validation binary_cross_entropy = 0.489946
Epoch 66
Validation binary_cross_entropy = 0.524255
Epoch 67
Validation binary_cross_entropy = 0.533368
Epoch 68
Validation binary_cross_entropy = 0.501752
Epoch 69
Loss = 5.9674e-01, PNorm = 37.0580, GNorm = 1.3892, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.507469
Epoch 70
Validation binary_cross_entropy = 0.540383
Epoch 71
Validation binary_cross_entropy = 0.511983
Epoch 72
Validation binary_cross_entropy = 0.507980
Epoch 73
Validation binary_cross_entropy = 0.505125
Epoch 74
Loss = 6.2849e-01, PNorm = 37.1094, GNorm = 1.6884, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.501423
Epoch 75
Validation binary_cross_entropy = 0.516062
Epoch 76
Validation binary_cross_entropy = 0.503906
Epoch 77
Validation binary_cross_entropy = 0.513795
Epoch 78
Validation binary_cross_entropy = 0.501748
Epoch 79
Loss = 6.1521e-01, PNorm = 37.1509, GNorm = 1.5062, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.513248
Epoch 80
Validation binary_cross_entropy = 0.524209
Epoch 81
Validation binary_cross_entropy = 0.524203
Epoch 82
Validation binary_cross_entropy = 0.523019
Epoch 83
Validation binary_cross_entropy = 0.533378
Epoch 84
Loss = 6.3226e-01, PNorm = 37.1940, GNorm = 1.2008, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.540728
Epoch 85
Validation binary_cross_entropy = 0.543461
Epoch 86
Validation binary_cross_entropy = 0.518833
Epoch 87
Validation binary_cross_entropy = 0.513635
Epoch 88
Validation binary_cross_entropy = 0.523599
Epoch 89
Loss = 5.9518e-01, PNorm = 37.2329, GNorm = 1.2570, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.537010
Epoch 90
Validation binary_cross_entropy = 0.553327
Epoch 91
Validation binary_cross_entropy = 0.566343
Epoch 92
Validation binary_cross_entropy = 0.548122
Epoch 93
Validation binary_cross_entropy = 0.562777
Epoch 94
Loss = 5.8467e-01, PNorm = 37.2639, GNorm = 1.1151, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.524349
Epoch 95
Validation binary_cross_entropy = 0.509447
Epoch 96
Validation binary_cross_entropy = 0.519848
Epoch 97
Validation binary_cross_entropy = 0.521040
Epoch 98
Validation binary_cross_entropy = 0.546065
Epoch 99
Loss = 5.9052e-01, PNorm = 37.3022, GNorm = 1.2917, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.558842
Epoch 100
Validation binary_cross_entropy = 0.531196
Epoch 101
Validation binary_cross_entropy = 0.521819
Epoch 102
Validation binary_cross_entropy = 0.539682
Epoch 103
Validation binary_cross_entropy = 0.535437
Epoch 104
Loss = 5.9287e-01, PNorm = 37.3326, GNorm = 1.4972, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.525937
Epoch 105
Validation binary_cross_entropy = 0.536331
Epoch 106
Validation binary_cross_entropy = 0.541341
Epoch 107
Validation binary_cross_entropy = 0.531528
Epoch 108
Validation binary_cross_entropy = 0.521491
Epoch 109
Loss = 6.1050e-01, PNorm = 37.3655, GNorm = 1.1895, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.531990
Epoch 110
Validation binary_cross_entropy = 0.520485
Epoch 111
Validation binary_cross_entropy = 0.483616
Epoch 112
Validation binary_cross_entropy = 0.466129
Epoch 113
Validation binary_cross_entropy = 0.465617
Epoch 114
Loss = 6.0528e-01, PNorm = 37.4019, GNorm = 1.0002, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.500046
Epoch 115
Validation binary_cross_entropy = 0.513057
Epoch 116
Validation binary_cross_entropy = 0.504478
Epoch 117
Validation binary_cross_entropy = 0.493218
Epoch 118
Validation binary_cross_entropy = 0.482396
Epoch 119
Loss = 5.8486e-01, PNorm = 37.4354, GNorm = 1.4591, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.490340
Epoch 120
Validation binary_cross_entropy = 0.488470
Epoch 121
Validation binary_cross_entropy = 0.459638
Epoch 122
Validation binary_cross_entropy = 0.482860
Epoch 123
Validation binary_cross_entropy = 0.535258
Epoch 124
Loss = 5.9953e-01, PNorm = 37.4758, GNorm = 1.4155, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.460353
Epoch 125
Validation binary_cross_entropy = 0.413395
Epoch 126
Validation binary_cross_entropy = 0.424634
Epoch 127
Validation binary_cross_entropy = 0.469798
Epoch 128
Validation binary_cross_entropy = 0.583815
Epoch 129
Loss = 6.1094e-01, PNorm = 37.5198, GNorm = 2.1520, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.559223
Epoch 130
Validation binary_cross_entropy = 0.495470
Epoch 131
Validation binary_cross_entropy = 0.481218
Epoch 132
Validation binary_cross_entropy = 0.476074
Epoch 133
Validation binary_cross_entropy = 0.489602
Epoch 134
Loss = 5.5564e-01, PNorm = 37.5518, GNorm = 0.9410, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.538694
Epoch 135
Validation binary_cross_entropy = 0.598208
Epoch 136
Validation binary_cross_entropy = 0.598080
Epoch 137
Validation binary_cross_entropy = 0.564603
Epoch 138
Validation binary_cross_entropy = 0.534575
Epoch 139
Loss = 5.4961e-01, PNorm = 37.5810, GNorm = 1.1520, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.503477
Epoch 140
Validation binary_cross_entropy = 0.511569
Epoch 141
Validation binary_cross_entropy = 0.525551
Epoch 142
Validation binary_cross_entropy = 0.564903
Epoch 143
Validation binary_cross_entropy = 0.548999
Epoch 144
Loss = 6.2252e-01, PNorm = 37.6105, GNorm = 0.8672, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.567250
Epoch 145
Validation binary_cross_entropy = 0.572839
Epoch 146
Validation binary_cross_entropy = 0.591293
Epoch 147
Validation binary_cross_entropy = 0.571516
Epoch 148
Validation binary_cross_entropy = 0.536943
Epoch 149
Loss = 5.4837e-01, PNorm = 37.6483, GNorm = 1.0690, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.513527
Epoch 150
Validation binary_cross_entropy = 0.503092
Epoch 151
Validation binary_cross_entropy = 0.509460
Epoch 152
Validation binary_cross_entropy = 0.519744
Epoch 153
Validation binary_cross_entropy = 0.535363
Epoch 154
Loss = 5.9114e-01, PNorm = 37.6855, GNorm = 1.0126, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.551180
Epoch 155
Validation binary_cross_entropy = 0.580912
Epoch 156
Validation binary_cross_entropy = 0.585495
Epoch 157
Validation binary_cross_entropy = 0.555838
Epoch 158
Validation binary_cross_entropy = 0.508733
Epoch 159
Loss = 5.8722e-01, PNorm = 37.7175, GNorm = 1.2443, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.480871
Epoch 160
Validation binary_cross_entropy = 0.485148
Epoch 161
Validation binary_cross_entropy = 0.488876
Epoch 162
Validation binary_cross_entropy = 0.521924
Epoch 163
Validation binary_cross_entropy = 0.554419
Epoch 164
Loss = 6.1636e-01, PNorm = 37.7577, GNorm = 0.9905, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.580493
Epoch 165
Validation binary_cross_entropy = 0.587055
Epoch 166
Validation binary_cross_entropy = 0.557609
Epoch 167
Validation binary_cross_entropy = 0.525878
Epoch 168
Validation binary_cross_entropy = 0.496700
Epoch 169
Loss = 5.8291e-01, PNorm = 37.8018, GNorm = 1.3625, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.468943
Epoch 170
Validation binary_cross_entropy = 0.489861
Epoch 171
Validation binary_cross_entropy = 0.516578
Epoch 172
Validation binary_cross_entropy = 0.536811
Epoch 173
Validation binary_cross_entropy = 0.554184
Epoch 174
Loss = 6.2798e-01, PNorm = 37.8324, GNorm = 0.9686, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.570499
Epoch 175
Validation binary_cross_entropy = 0.567139
Epoch 176
Validation binary_cross_entropy = 0.552015
Epoch 177
Validation binary_cross_entropy = 0.569062
Epoch 178
Validation binary_cross_entropy = 0.558367
Epoch 179
Loss = 6.0943e-01, PNorm = 37.8643, GNorm = 1.0785, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.527790
Epoch 180
Validation binary_cross_entropy = 0.528196
Epoch 181
Validation binary_cross_entropy = 0.529220
Epoch 182
Validation binary_cross_entropy = 0.524392
Epoch 183
Validation binary_cross_entropy = 0.531632
Epoch 184
Loss = 5.7949e-01, PNorm = 37.8944, GNorm = 0.7592, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.553682
Epoch 185
Validation binary_cross_entropy = 0.557457
Epoch 186
Validation binary_cross_entropy = 0.552503
Epoch 187
Validation binary_cross_entropy = 0.525912
Epoch 188
Validation binary_cross_entropy = 0.495453
Epoch 189
Loss = 5.8039e-01, PNorm = 37.9267, GNorm = 0.9376, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.482307
Epoch 190
Validation binary_cross_entropy = 0.487544
Epoch 191
Validation binary_cross_entropy = 0.510237
Epoch 192
Validation binary_cross_entropy = 0.509903
Epoch 193
Validation binary_cross_entropy = 0.514605
Epoch 194
Loss = 5.8978e-01, PNorm = 37.9599, GNorm = 0.9136, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.522668
Epoch 195
Validation binary_cross_entropy = 0.529752
Epoch 196
Validation binary_cross_entropy = 0.557674
Epoch 197
Validation binary_cross_entropy = 0.567321
Epoch 198
Validation binary_cross_entropy = 0.556815
Epoch 199
Loss = 6.1950e-01, PNorm = 37.9889, GNorm = 0.9415, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.535936
Epoch 200
Validation binary_cross_entropy = 0.519476
Epoch 201
Validation binary_cross_entropy = 0.530751
Epoch 202
Validation binary_cross_entropy = 0.556441
Epoch 203
Validation binary_cross_entropy = 0.554583
Epoch 204
Loss = 5.7413e-01, PNorm = 38.0255, GNorm = 1.0351, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.527696
Epoch 205
Validation binary_cross_entropy = 0.515707
Epoch 206
Validation binary_cross_entropy = 0.523562
Epoch 207
Validation binary_cross_entropy = 0.540083
Epoch 208
Validation binary_cross_entropy = 0.548387
Epoch 209
Loss = 5.7131e-01, PNorm = 38.0556, GNorm = 0.6077, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.566522
Epoch 210
Validation binary_cross_entropy = 0.575844
Epoch 211
Validation binary_cross_entropy = 0.563760
Epoch 212
Validation binary_cross_entropy = 0.534118
Epoch 213
Validation binary_cross_entropy = 0.540977
Epoch 214
Loss = 6.1322e-01, PNorm = 38.0903, GNorm = 0.8010, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.559557
Epoch 215
Validation binary_cross_entropy = 0.566928
Epoch 216
Validation binary_cross_entropy = 0.586825
Epoch 217
Validation binary_cross_entropy = 0.595574
Epoch 218
Validation binary_cross_entropy = 0.581267
Epoch 219
Loss = 5.9471e-01, PNorm = 38.1213, GNorm = 0.7572, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.567205
Epoch 220
Validation binary_cross_entropy = 0.548782
Epoch 221
Validation binary_cross_entropy = 0.538718
Epoch 222
Validation binary_cross_entropy = 0.520506
Epoch 223
Validation binary_cross_entropy = 0.519445
Epoch 224
Loss = 5.9152e-01, PNorm = 38.1572, GNorm = 0.9446, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.511338
Epoch 225
Validation binary_cross_entropy = 0.529717
Epoch 226
Validation binary_cross_entropy = 0.557047
Epoch 227
Validation binary_cross_entropy = 0.562065
Epoch 228
Validation binary_cross_entropy = 0.557321
Epoch 229
Loss = 6.1344e-01, PNorm = 38.1846, GNorm = 1.1232, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.564294
Epoch 230
Validation binary_cross_entropy = 0.568523
Epoch 231
Validation binary_cross_entropy = 0.569594
Epoch 232
Validation binary_cross_entropy = 0.554839
Epoch 233
Validation binary_cross_entropy = 0.555396
Epoch 234
Loss = 5.8007e-01, PNorm = 38.2079, GNorm = 0.7247, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.545451
Epoch 235
Validation binary_cross_entropy = 0.532496
Epoch 236
Validation binary_cross_entropy = 0.520489
Epoch 237
Validation binary_cross_entropy = 0.524708
Epoch 238
Validation binary_cross_entropy = 0.555605
Epoch 239
Loss = 5.8835e-01, PNorm = 38.2271, GNorm = 0.6063, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.587420
Epoch 240
Validation binary_cross_entropy = 0.613946
Epoch 241
Validation binary_cross_entropy = 0.624380
Epoch 242
Validation binary_cross_entropy = 0.622735
Epoch 243
Validation binary_cross_entropy = 0.606956
Epoch 244
Loss = 5.8158e-01, PNorm = 38.2593, GNorm = 0.6757, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.591728
Epoch 245
Validation binary_cross_entropy = 0.567768
Epoch 246
Validation binary_cross_entropy = 0.546930
Epoch 247
Validation binary_cross_entropy = 0.530389
Epoch 248
Validation binary_cross_entropy = 0.538337
Epoch 249
Loss = 6.0769e-01, PNorm = 38.2957, GNorm = 0.7043, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.552135
Epoch 250
Validation binary_cross_entropy = 0.576190
Epoch 251
Validation binary_cross_entropy = 0.593250
Epoch 252
Validation binary_cross_entropy = 0.598494
Epoch 253
Validation binary_cross_entropy = 0.599411
Epoch 254
Loss = 5.7319e-01, PNorm = 38.3186, GNorm = 0.6881, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.597522
Epoch 255
Validation binary_cross_entropy = 0.592830
Epoch 256
Validation binary_cross_entropy = 0.599384
Epoch 257
Validation binary_cross_entropy = 0.602021
Epoch 258
Validation binary_cross_entropy = 0.612093
Epoch 259
Loss = 5.8079e-01, PNorm = 38.3515, GNorm = 0.7507, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.612396
Epoch 260
Validation binary_cross_entropy = 0.602800
Epoch 261
Validation binary_cross_entropy = 0.586192
Epoch 262
Validation binary_cross_entropy = 0.586260
Epoch 263
Validation binary_cross_entropy = 0.566298
Epoch 264
Loss = 6.4377e-01, PNorm = 38.3784, GNorm = 0.8138, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.558076
Epoch 265
Validation binary_cross_entropy = 0.539940
Epoch 266
Validation binary_cross_entropy = 0.501498
Epoch 267
Validation binary_cross_entropy = 0.521134
Epoch 268
Validation binary_cross_entropy = 0.584296
Epoch 269
Loss = 5.8711e-01, PNorm = 38.3986, GNorm = 0.7396, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.624992
Epoch 270
Validation binary_cross_entropy = 0.656317
Epoch 271
Validation binary_cross_entropy = 0.658212
Epoch 272
Validation binary_cross_entropy = 0.643411
Epoch 273
Validation binary_cross_entropy = 0.620583
Epoch 274
Loss = 5.6871e-01, PNorm = 38.4126, GNorm = 0.6286, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.602365
Epoch 275
Validation binary_cross_entropy = 0.585890
Epoch 276
Validation binary_cross_entropy = 0.568168
Epoch 277
Validation binary_cross_entropy = 0.555639
Epoch 278
Validation binary_cross_entropy = 0.560132
Epoch 279
Loss = 5.6435e-01, PNorm = 38.4410, GNorm = 0.9621, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.564589
Epoch 280
Validation binary_cross_entropy = 0.586343
Epoch 281
Validation binary_cross_entropy = 0.613588
Epoch 282
Validation binary_cross_entropy = 0.640037
Epoch 283
Validation binary_cross_entropy = 0.653952
Epoch 284
Loss = 6.2330e-01, PNorm = 38.4751, GNorm = 0.7933, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.633315
Epoch 285
Validation binary_cross_entropy = 0.620232
Epoch 286
Validation binary_cross_entropy = 0.621746
Epoch 287
Validation binary_cross_entropy = 0.615399
Epoch 288
Validation binary_cross_entropy = 0.611144
Epoch 289
Loss = 6.1208e-01, PNorm = 38.5070, GNorm = 1.0044, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.606671
Epoch 290
Validation binary_cross_entropy = 0.615518
Epoch 291
Validation binary_cross_entropy = 0.616406
Epoch 292
Validation binary_cross_entropy = 0.616403
Epoch 293
Validation binary_cross_entropy = 0.605983
Epoch 294
Loss = 5.7274e-01, PNorm = 38.5409, GNorm = 0.6753, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.589693
Epoch 295
Validation binary_cross_entropy = 0.569547
Epoch 296
Validation binary_cross_entropy = 0.551282
Epoch 297
Validation binary_cross_entropy = 0.538237
Epoch 298
Validation binary_cross_entropy = 0.542541
Epoch 299
Loss = 5.8256e-01, PNorm = 38.5763, GNorm = 0.7849, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.563241
Model 0 best validation binary_cross_entropy = 0.292323 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.242730
Ensemble test binary_cross_entropy = 0.242730
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.343403
Epoch 1
Validation binary_cross_entropy = 0.292358
Epoch 2
Validation binary_cross_entropy = 0.345813
Epoch 3
Validation binary_cross_entropy = 0.899165
Epoch 4
Loss = 8.2902e-01, PNorm = 36.3709, GNorm = 8.5627, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.585600
Epoch 5
Validation binary_cross_entropy = 0.292050
Epoch 6
Validation binary_cross_entropy = 0.303023
Epoch 7
Validation binary_cross_entropy = 0.626996
Epoch 8
Validation binary_cross_entropy = 0.754653
Epoch 9
Loss = 6.4145e-01, PNorm = 36.4436, GNorm = 3.3737, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.353788
Epoch 10
Validation binary_cross_entropy = 0.347475
Epoch 11
Validation binary_cross_entropy = 0.436285
Epoch 12
Validation binary_cross_entropy = 0.486491
Epoch 13
Validation binary_cross_entropy = 0.466893
Epoch 14
Loss = 7.1655e-01, PNorm = 36.5071, GNorm = 2.7379, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.496616
Epoch 15
Validation binary_cross_entropy = 0.493282
Epoch 16
Validation binary_cross_entropy = 0.442232
Epoch 17
Validation binary_cross_entropy = 0.477517
Epoch 18
Validation binary_cross_entropy = 0.462853
Epoch 19
Loss = 6.9987e-01, PNorm = 36.5651, GNorm = 2.6149, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.533592
Epoch 20
Validation binary_cross_entropy = 0.553612
Epoch 21
Validation binary_cross_entropy = 0.489196
Epoch 22
Validation binary_cross_entropy = 0.370071
Epoch 23
Validation binary_cross_entropy = 0.361208
Epoch 24
Loss = 6.1595e-01, PNorm = 36.6275, GNorm = 2.7627, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.539271
Epoch 25
Validation binary_cross_entropy = 0.515838
Epoch 26
Validation binary_cross_entropy = 0.363765
Epoch 27
Validation binary_cross_entropy = 0.417896
Epoch 28
Validation binary_cross_entropy = 0.665004
Epoch 29
Loss = 7.0943e-01, PNorm = 36.6807, GNorm = 4.0158, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.602964
Epoch 30
Validation binary_cross_entropy = 0.420326
Epoch 31
Validation binary_cross_entropy = 0.436922
Epoch 32
Validation binary_cross_entropy = 0.557793
Epoch 33
Validation binary_cross_entropy = 0.550461
Epoch 34
Loss = 6.2622e-01, PNorm = 36.7336, GNorm = 2.1519, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.456534
Epoch 35
Validation binary_cross_entropy = 0.447558
Epoch 36
Validation binary_cross_entropy = 0.510322
Epoch 37
Validation binary_cross_entropy = 0.526915
Epoch 38
Validation binary_cross_entropy = 0.508085
Epoch 39
Loss = 6.4005e-01, PNorm = 36.7840, GNorm = 1.7340, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.481516
Epoch 40
Validation binary_cross_entropy = 0.473629
Epoch 41
Validation binary_cross_entropy = 0.564007
Epoch 42
Validation binary_cross_entropy = 0.647046
Epoch 43
Validation binary_cross_entropy = 0.666216
Epoch 44
Loss = 6.2785e-01, PNorm = 36.8364, GNorm = 1.7010, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.506789
Epoch 45
Validation binary_cross_entropy = 0.448392
Epoch 46
Validation binary_cross_entropy = 0.470450
Epoch 47
Validation binary_cross_entropy = 0.605393
Epoch 48
Validation binary_cross_entropy = 0.570992
Epoch 49
Loss = 6.7867e-01, PNorm = 36.8876, GNorm = 1.7488, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.530889
Epoch 50
Validation binary_cross_entropy = 0.459768
Epoch 51
Validation binary_cross_entropy = 0.433915
Epoch 52
Validation binary_cross_entropy = 0.481086
Epoch 53
Validation binary_cross_entropy = 0.542134
Epoch 54
Loss = 6.6952e-01, PNorm = 36.9387, GNorm = 2.0413, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.589215
Epoch 55
Validation binary_cross_entropy = 0.539493
Epoch 56
Validation binary_cross_entropy = 0.493235
Epoch 57
Validation binary_cross_entropy = 0.465329
Epoch 58
Validation binary_cross_entropy = 0.466136
Epoch 59
Loss = 5.9283e-01, PNorm = 36.9930, GNorm = 1.5904, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.535448
Epoch 60
Validation binary_cross_entropy = 0.628935
Epoch 61
Validation binary_cross_entropy = 0.586933
Epoch 62
Validation binary_cross_entropy = 0.493327
Epoch 63
Validation binary_cross_entropy = 0.487830
Epoch 64
Loss = 5.9517e-01, PNorm = 37.0404, GNorm = 1.3715, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.542792
Epoch 65
Validation binary_cross_entropy = 0.597062
Epoch 66
Validation binary_cross_entropy = 0.590055
Epoch 67
Validation binary_cross_entropy = 0.529049
Epoch 68
Validation binary_cross_entropy = 0.498738
Epoch 69
Loss = 5.9133e-01, PNorm = 37.0904, GNorm = 1.5215, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.504419
Epoch 70
Validation binary_cross_entropy = 0.565453
Epoch 71
Validation binary_cross_entropy = 0.569208
Epoch 72
Validation binary_cross_entropy = 0.513466
Epoch 73
Validation binary_cross_entropy = 0.487613
Epoch 74
Loss = 6.1242e-01, PNorm = 37.1378, GNorm = 1.7642, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.484391
Epoch 75
Validation binary_cross_entropy = 0.488971
Epoch 76
Validation binary_cross_entropy = 0.519328
Epoch 77
Validation binary_cross_entropy = 0.538863
Epoch 78
Validation binary_cross_entropy = 0.549254
Epoch 79
Loss = 5.8324e-01, PNorm = 37.1720, GNorm = 1.3112, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.515844
Epoch 80
Validation binary_cross_entropy = 0.467752
Epoch 81
Validation binary_cross_entropy = 0.451659
Epoch 82
Validation binary_cross_entropy = 0.458840
Epoch 83
Validation binary_cross_entropy = 0.493328
Epoch 84
Loss = 6.0428e-01, PNorm = 37.2152, GNorm = 1.3611, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.537104
Epoch 85
Validation binary_cross_entropy = 0.563482
Epoch 86
Validation binary_cross_entropy = 0.544741
Epoch 87
Validation binary_cross_entropy = 0.486423
Epoch 88
Validation binary_cross_entropy = 0.459032
Epoch 89
Loss = 5.8961e-01, PNorm = 37.2576, GNorm = 1.2344, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.453141
Epoch 90
Validation binary_cross_entropy = 0.500433
Epoch 91
Validation binary_cross_entropy = 0.552384
Epoch 92
Validation binary_cross_entropy = 0.569210
Epoch 93
Validation binary_cross_entropy = 0.530372
Epoch 94
Loss = 6.3231e-01, PNorm = 37.3016, GNorm = 1.0897, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.485401
Epoch 95
Validation binary_cross_entropy = 0.479412
Epoch 96
Validation binary_cross_entropy = 0.474565
Epoch 97
Validation binary_cross_entropy = 0.492950
Epoch 98
Validation binary_cross_entropy = 0.528413
Epoch 99
Loss = 5.6139e-01, PNorm = 37.3409, GNorm = 1.5734, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.550858
Epoch 100
Validation binary_cross_entropy = 0.483518
Epoch 101
Validation binary_cross_entropy = 0.448815
Epoch 102
Validation binary_cross_entropy = 0.439971
Epoch 103
Validation binary_cross_entropy = 0.431131
Epoch 104
Loss = 6.2680e-01, PNorm = 37.3930, GNorm = 1.8671, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.455848
Epoch 105
Validation binary_cross_entropy = 0.518524
Epoch 106
Validation binary_cross_entropy = 0.505977
Epoch 107
Validation binary_cross_entropy = 0.448351
Epoch 108
Validation binary_cross_entropy = 0.436127
Epoch 109
Loss = 5.8790e-01, PNorm = 37.4377, GNorm = 1.5465, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.493497
Epoch 110
Validation binary_cross_entropy = 0.577997
Epoch 111
Validation binary_cross_entropy = 0.636066
Epoch 112
Validation binary_cross_entropy = 0.627475
Epoch 113
Validation binary_cross_entropy = 0.567699
Epoch 114
Loss = 5.8421e-01, PNorm = 37.4885, GNorm = 1.1470, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.507745
Epoch 115
Validation binary_cross_entropy = 0.474653
Epoch 116
Validation binary_cross_entropy = 0.493469
Epoch 117
Validation binary_cross_entropy = 0.512595
Epoch 118
Validation binary_cross_entropy = 0.527880
Epoch 119
Loss = 6.2188e-01, PNorm = 37.5349, GNorm = 0.9963, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.571070
Epoch 120
Validation binary_cross_entropy = 0.614850
Epoch 121
Validation binary_cross_entropy = 0.586325
Epoch 122
Validation binary_cross_entropy = 0.543695
Epoch 123
Validation binary_cross_entropy = 0.495815
Epoch 124
Loss = 5.9542e-01, PNorm = 37.5799, GNorm = 1.4925, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.479379
Epoch 125
Validation binary_cross_entropy = 0.501438
Epoch 126
Validation binary_cross_entropy = 0.500076
Epoch 127
Validation binary_cross_entropy = 0.512648
Epoch 128
Validation binary_cross_entropy = 0.524708
Epoch 129
Loss = 5.8440e-01, PNorm = 37.6308, GNorm = 1.0971, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.501023
Epoch 130
Validation binary_cross_entropy = 0.488364
Epoch 131
Validation binary_cross_entropy = 0.469189
Epoch 132
Validation binary_cross_entropy = 0.449587
Epoch 133
Validation binary_cross_entropy = 0.452342
Epoch 134
Loss = 6.2395e-01, PNorm = 37.6732, GNorm = 1.0406, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.502841
Epoch 135
Validation binary_cross_entropy = 0.566974
Epoch 136
Validation binary_cross_entropy = 0.591256
Epoch 137
Validation binary_cross_entropy = 0.582107
Epoch 138
Validation binary_cross_entropy = 0.559635
Epoch 139
Loss = 5.6468e-01, PNorm = 37.7205, GNorm = 1.0168, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.528707
Epoch 140
Validation binary_cross_entropy = 0.524066
Epoch 141
Validation binary_cross_entropy = 0.511848
Epoch 142
Validation binary_cross_entropy = 0.524972
Epoch 143
Validation binary_cross_entropy = 0.529464
Epoch 144
Loss = 5.7248e-01, PNorm = 37.7634, GNorm = 0.9025, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.542597
Epoch 145
Validation binary_cross_entropy = 0.541166
Epoch 146
Validation binary_cross_entropy = 0.550131
Epoch 147
Validation binary_cross_entropy = 0.554431
Epoch 148
Validation binary_cross_entropy = 0.542950
Epoch 149
Loss = 6.0047e-01, PNorm = 37.8053, GNorm = 1.2550, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.506046
Epoch 150
Validation binary_cross_entropy = 0.476008
Epoch 151
Validation binary_cross_entropy = 0.479200
Epoch 152
Validation binary_cross_entropy = 0.501779
Epoch 153
Validation binary_cross_entropy = 0.540518
Epoch 154
Loss = 5.9597e-01, PNorm = 37.8425, GNorm = 0.9627, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.541243
Epoch 155
Validation binary_cross_entropy = 0.549918
Epoch 156
Validation binary_cross_entropy = 0.553950
Epoch 157
Validation binary_cross_entropy = 0.553339
Epoch 158
Validation binary_cross_entropy = 0.557231
Epoch 159
Loss = 5.8693e-01, PNorm = 37.8776, GNorm = 0.8409, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.542154
Epoch 160
Validation binary_cross_entropy = 0.549987
Epoch 161
Validation binary_cross_entropy = 0.549500
Epoch 162
Validation binary_cross_entropy = 0.555310
Epoch 163
Validation binary_cross_entropy = 0.563357
Epoch 164
Loss = 6.1685e-01, PNorm = 37.9079, GNorm = 0.8323, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.559535
Epoch 165
Validation binary_cross_entropy = 0.570180
Epoch 166
Validation binary_cross_entropy = 0.547634
Epoch 167
Validation binary_cross_entropy = 0.518851
Epoch 168
Validation binary_cross_entropy = 0.487704
Epoch 169
Loss = 5.8483e-01, PNorm = 37.9351, GNorm = 0.9417, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.481190
Epoch 170
Validation binary_cross_entropy = 0.480521
Epoch 171
Validation binary_cross_entropy = 0.490811
Epoch 172
Validation binary_cross_entropy = 0.476090
Epoch 173
Validation binary_cross_entropy = 0.499380
Epoch 174
Loss = 6.1987e-01, PNorm = 37.9658, GNorm = 1.1857, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.536354
Epoch 175
Validation binary_cross_entropy = 0.561908
Epoch 176
Validation binary_cross_entropy = 0.558636
Epoch 177
Validation binary_cross_entropy = 0.548629
Epoch 178
Validation binary_cross_entropy = 0.530440
Epoch 179
Loss = 6.1649e-01, PNorm = 38.0025, GNorm = 1.0374, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.516899
Epoch 180
Validation binary_cross_entropy = 0.508072
Epoch 181
Validation binary_cross_entropy = 0.502639
Epoch 182
Validation binary_cross_entropy = 0.509468
Epoch 183
Validation binary_cross_entropy = 0.533777
Epoch 184
Loss = 5.7618e-01, PNorm = 38.0331, GNorm = 1.0272, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.543230
Epoch 185
Validation binary_cross_entropy = 0.530134
Epoch 186
Validation binary_cross_entropy = 0.524712
Epoch 187
Validation binary_cross_entropy = 0.529279
Epoch 188
Validation binary_cross_entropy = 0.538964
Epoch 189
Loss = 6.2350e-01, PNorm = 38.0638, GNorm = 1.3863, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.576197
Epoch 190
Validation binary_cross_entropy = 0.571110
Epoch 191
Validation binary_cross_entropy = 0.529148
Epoch 192
Validation binary_cross_entropy = 0.476857
Epoch 193
Validation binary_cross_entropy = 0.472366
Epoch 194
Loss = 6.1740e-01, PNorm = 38.1143, GNorm = 1.2164, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.520177
Epoch 195
Validation binary_cross_entropy = 0.578397
Epoch 196
Validation binary_cross_entropy = 0.651537
Epoch 197
Validation binary_cross_entropy = 0.662496
Epoch 198
Validation binary_cross_entropy = 0.620213
Epoch 199
Loss = 5.8630e-01, PNorm = 38.1594, GNorm = 1.0939, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.580116
Epoch 200
Validation binary_cross_entropy = 0.529898
Epoch 201
Validation binary_cross_entropy = 0.532323
Epoch 202
Validation binary_cross_entropy = 0.578848
Epoch 203
Validation binary_cross_entropy = 0.632669
Epoch 204
Loss = 6.3239e-01, PNorm = 38.2065, GNorm = 1.1216, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.615808
Epoch 205
Validation binary_cross_entropy = 0.587931
Epoch 206
Validation binary_cross_entropy = 0.565104
Epoch 207
Validation binary_cross_entropy = 0.548594
Epoch 208
Validation binary_cross_entropy = 0.558840
Epoch 209
Loss = 5.7100e-01, PNorm = 38.2458, GNorm = 0.7956, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.557010
Epoch 210
Validation binary_cross_entropy = 0.551202
Epoch 211
Validation binary_cross_entropy = 0.543256
Epoch 212
Validation binary_cross_entropy = 0.545430
Epoch 213
Validation binary_cross_entropy = 0.548912
Epoch 214
Loss = 5.8753e-01, PNorm = 38.2755, GNorm = 1.1691, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.536018
Epoch 215
Validation binary_cross_entropy = 0.545168
Epoch 216
Validation binary_cross_entropy = 0.548276
Epoch 217
Validation binary_cross_entropy = 0.551608
Epoch 218
Validation binary_cross_entropy = 0.555313
Epoch 219
Loss = 5.8773e-01, PNorm = 38.3068, GNorm = 1.1290, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.572708
Epoch 220
Validation binary_cross_entropy = 0.565264
Epoch 221
Validation binary_cross_entropy = 0.535892
Epoch 222
Validation binary_cross_entropy = 0.509840
Epoch 223
Validation binary_cross_entropy = 0.488565
Epoch 224
Loss = 6.0646e-01, PNorm = 38.3478, GNorm = 0.8072, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.499242
Epoch 225
Validation binary_cross_entropy = 0.514573
Epoch 226
Validation binary_cross_entropy = 0.554792
Epoch 227
Validation binary_cross_entropy = 0.587022
Epoch 228
Validation binary_cross_entropy = 0.613956
Epoch 229
Loss = 5.8951e-01, PNorm = 38.3833, GNorm = 0.8372, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.610164
Epoch 230
Validation binary_cross_entropy = 0.577115
Epoch 231
Validation binary_cross_entropy = 0.517818
Epoch 232
Validation binary_cross_entropy = 0.486306
Epoch 233
Validation binary_cross_entropy = 0.546308
Epoch 234
Loss = 5.5155e-01, PNorm = 38.4222, GNorm = 1.4772, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.559771
Epoch 235
Validation binary_cross_entropy = 0.518071
Epoch 236
Validation binary_cross_entropy = 0.489739
Epoch 237
Validation binary_cross_entropy = 0.482041
Epoch 238
Validation binary_cross_entropy = 0.518456
Epoch 239
Loss = 6.7209e-01, PNorm = 38.4562, GNorm = 1.6653, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.565454
Epoch 240
Validation binary_cross_entropy = 0.587151
Epoch 241
Validation binary_cross_entropy = 0.574092
Epoch 242
Validation binary_cross_entropy = 0.552484
Epoch 243
Validation binary_cross_entropy = 0.529264
Epoch 244
Loss = 6.3237e-01, PNorm = 38.4985, GNorm = 1.0846, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.510355
Epoch 245
Validation binary_cross_entropy = 0.497468
Epoch 246
Validation binary_cross_entropy = 0.491526
Epoch 247
Validation binary_cross_entropy = 0.488587
Epoch 248
Validation binary_cross_entropy = 0.522356
Epoch 249
Loss = 5.4869e-01, PNorm = 38.5327, GNorm = 1.0182, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.537043
Epoch 250
Validation binary_cross_entropy = 0.545696
Epoch 251
Validation binary_cross_entropy = 0.566629
Epoch 252
Validation binary_cross_entropy = 0.575533
Epoch 253
Validation binary_cross_entropy = 0.583480
Epoch 254
Loss = 5.5507e-01, PNorm = 38.5563, GNorm = 0.7159, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.570989
Epoch 255
Validation binary_cross_entropy = 0.553267
Epoch 256
Validation binary_cross_entropy = 0.531796
Epoch 257
Validation binary_cross_entropy = 0.524131
Epoch 258
Validation binary_cross_entropy = 0.528211
Epoch 259
Loss = 5.9528e-01, PNorm = 38.5849, GNorm = 0.8313, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.532474
Epoch 260
Validation binary_cross_entropy = 0.541989
Epoch 261
Validation binary_cross_entropy = 0.538170
Epoch 262
Validation binary_cross_entropy = 0.537030
Epoch 263
Validation binary_cross_entropy = 0.534925
Epoch 264
Loss = 5.6296e-01, PNorm = 38.6108, GNorm = 0.6668, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.532462
Epoch 265
Validation binary_cross_entropy = 0.530972
Epoch 266
Validation binary_cross_entropy = 0.533958
Epoch 267
Validation binary_cross_entropy = 0.540927
Epoch 268
Validation binary_cross_entropy = 0.552113
Epoch 269
Loss = 5.8012e-01, PNorm = 38.6452, GNorm = 0.7558, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.559765
Epoch 270
Validation binary_cross_entropy = 0.554862
Epoch 271
Validation binary_cross_entropy = 0.555577
Epoch 272
Validation binary_cross_entropy = 0.559740
Epoch 273
Validation binary_cross_entropy = 0.551416
Epoch 274
Loss = 5.9979e-01, PNorm = 38.6837, GNorm = 0.8678, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.539054
Epoch 275
Validation binary_cross_entropy = 0.526415
Epoch 276
Validation binary_cross_entropy = 0.512482
Epoch 277
Validation binary_cross_entropy = 0.503910
Epoch 278
Validation binary_cross_entropy = 0.522175
Epoch 279
Loss = 5.7436e-01, PNorm = 38.7186, GNorm = 0.9658, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.540984
Epoch 280
Validation binary_cross_entropy = 0.544435
Epoch 281
Validation binary_cross_entropy = 0.523524
Epoch 282
Validation binary_cross_entropy = 0.525104
Epoch 283
Validation binary_cross_entropy = 0.527023
Epoch 284
Loss = 5.7764e-01, PNorm = 38.7554, GNorm = 0.8878, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.532519
Epoch 285
Validation binary_cross_entropy = 0.538804
Epoch 286
Validation binary_cross_entropy = 0.538862
Epoch 287
Validation binary_cross_entropy = 0.525410
Epoch 288
Validation binary_cross_entropy = 0.511110
Epoch 289
Loss = 5.6085e-01, PNorm = 38.7913, GNorm = 0.9220, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.502304
Epoch 290
Validation binary_cross_entropy = 0.502016
Epoch 291
Validation binary_cross_entropy = 0.515553
Epoch 292
Validation binary_cross_entropy = 0.526148
Epoch 293
Validation binary_cross_entropy = 0.560275
Epoch 294
Loss = 5.8678e-01, PNorm = 38.8236, GNorm = 0.7897, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.587789
Epoch 295
Validation binary_cross_entropy = 0.597601
Epoch 296
Validation binary_cross_entropy = 0.582040
Epoch 297
Validation binary_cross_entropy = 0.557711
Epoch 298
Validation binary_cross_entropy = 0.548313
Epoch 299
Loss = 5.5145e-01, PNorm = 38.8661, GNorm = 0.8960, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.544254
Model 0 best validation binary_cross_entropy = 0.292050 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.241346
Ensemble test binary_cross_entropy = 0.241346
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.339934
Epoch 1
Validation binary_cross_entropy = 0.293521
Epoch 2
Validation binary_cross_entropy = 0.359689
Epoch 3
Validation binary_cross_entropy = 1.140460
Epoch 4
Loss = 9.1817e-01, PNorm = 36.3707, GNorm = 9.5294, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.825878
Epoch 5
Validation binary_cross_entropy = 0.291459
Epoch 6
Validation binary_cross_entropy = 0.291405
Epoch 7
Validation binary_cross_entropy = 0.551960
Epoch 8
Validation binary_cross_entropy = 1.420901
Epoch 9
Loss = 8.7125e-01, PNorm = 36.4323, GNorm = 4.3737, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.670983
Epoch 10
Validation binary_cross_entropy = 0.338252
Epoch 11
Validation binary_cross_entropy = 0.308866
Epoch 12
Validation binary_cross_entropy = 0.479959
Epoch 13
Validation binary_cross_entropy = 0.860645
Epoch 14
Loss = 6.9043e-01, PNorm = 36.5048, GNorm = 3.1851, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.600420
Epoch 15
Validation binary_cross_entropy = 0.403534
Epoch 16
Validation binary_cross_entropy = 0.395433
Epoch 17
Validation binary_cross_entropy = 0.495548
Epoch 18
Validation binary_cross_entropy = 0.632855
Epoch 19
Loss = 6.5379e-01, PNorm = 36.5676, GNorm = 4.1459, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.676313
Epoch 20
Validation binary_cross_entropy = 0.465462
Epoch 21
Validation binary_cross_entropy = 0.389661
Epoch 22
Validation binary_cross_entropy = 0.403189
Epoch 23
Validation binary_cross_entropy = 0.501582
Epoch 24
Loss = 6.0042e-01, PNorm = 36.6193, GNorm = 2.0901, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.572733
Epoch 25
Validation binary_cross_entropy = 0.539972
Epoch 26
Validation binary_cross_entropy = 0.501816
Epoch 27
Validation binary_cross_entropy = 0.460054
Epoch 28
Validation binary_cross_entropy = 0.465291
Epoch 29
Loss = 6.1025e-01, PNorm = 36.6692, GNorm = 2.1217, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.464377
Epoch 30
Validation binary_cross_entropy = 0.447902
Epoch 31
Validation binary_cross_entropy = 0.475700
Epoch 32
Validation binary_cross_entropy = 0.489993
Epoch 33
Validation binary_cross_entropy = 0.468979
Epoch 34
Loss = 6.4850e-01, PNorm = 36.7190, GNorm = 1.5065, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.509376
Epoch 35
Validation binary_cross_entropy = 0.547127
Epoch 36
Validation binary_cross_entropy = 0.550756
Epoch 37
Validation binary_cross_entropy = 0.461188
Epoch 38
Validation binary_cross_entropy = 0.430490
Epoch 39
Loss = 6.7993e-01, PNorm = 36.7650, GNorm = 1.6111, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.541938
Epoch 40
Validation binary_cross_entropy = 0.603338
Epoch 41
Validation binary_cross_entropy = 0.514941
Epoch 42
Validation binary_cross_entropy = 0.458642
Epoch 43
Validation binary_cross_entropy = 0.437702
Epoch 44
Loss = 6.3069e-01, PNorm = 36.8161, GNorm = 1.4997, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.495742
Epoch 45
Validation binary_cross_entropy = 0.553263
Epoch 46
Validation binary_cross_entropy = 0.559519
Epoch 47
Validation binary_cross_entropy = 0.490797
Epoch 48
Validation binary_cross_entropy = 0.527694
Epoch 49
Loss = 5.7893e-01, PNorm = 36.8671, GNorm = 1.4895, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.553284
Epoch 50
Validation binary_cross_entropy = 0.545350
Epoch 51
Validation binary_cross_entropy = 0.489158
Epoch 52
Validation binary_cross_entropy = 0.502629
Epoch 53
Validation binary_cross_entropy = 0.549300
Epoch 54
Loss = 6.1039e-01, PNorm = 36.9150, GNorm = 1.7742, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.648068
Epoch 55
Validation binary_cross_entropy = 0.695894
Epoch 56
Validation binary_cross_entropy = 0.540342
Epoch 57
Validation binary_cross_entropy = 0.473993
Epoch 58
Validation binary_cross_entropy = 0.440199
Epoch 59
Loss = 6.3419e-01, PNorm = 36.9583, GNorm = 1.4550, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.473244
Epoch 60
Validation binary_cross_entropy = 0.523034
Epoch 61
Validation binary_cross_entropy = 0.584148
Epoch 62
Validation binary_cross_entropy = 0.603143
Epoch 63
Validation binary_cross_entropy = 0.573825
Epoch 64
Loss = 5.9307e-01, PNorm = 37.0172, GNorm = 1.3610, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.557254
Epoch 65
Validation binary_cross_entropy = 0.520223
Epoch 66
Validation binary_cross_entropy = 0.490400
Epoch 67
Validation binary_cross_entropy = 0.502302
Epoch 68
Validation binary_cross_entropy = 0.492563
Epoch 69
Loss = 5.7772e-01, PNorm = 37.0625, GNorm = 1.4014, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.471239
Epoch 70
Validation binary_cross_entropy = 0.461587
Epoch 71
Validation binary_cross_entropy = 0.500085
Epoch 72
Validation binary_cross_entropy = 0.530465
Epoch 73
Validation binary_cross_entropy = 0.502985
Epoch 74
Loss = 5.7725e-01, PNorm = 37.1018, GNorm = 1.2343, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.455417
Epoch 75
Validation binary_cross_entropy = 0.483978
Epoch 76
Validation binary_cross_entropy = 0.516612
Epoch 77
Validation binary_cross_entropy = 0.484879
Epoch 78
Validation binary_cross_entropy = 0.450039
Epoch 79
Loss = 6.5257e-01, PNorm = 37.1372, GNorm = 1.1718, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.481769
Epoch 80
Validation binary_cross_entropy = 0.542090
Epoch 81
Validation binary_cross_entropy = 0.615122
Epoch 82
Validation binary_cross_entropy = 0.561570
Epoch 83
Validation binary_cross_entropy = 0.475748
Epoch 84
Loss = 6.4620e-01, PNorm = 37.1794, GNorm = 1.3652, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.518004
Epoch 85
Validation binary_cross_entropy = 0.594551
Epoch 86
Validation binary_cross_entropy = 0.583500
Epoch 87
Validation binary_cross_entropy = 0.509500
Epoch 88
Validation binary_cross_entropy = 0.432921
Epoch 89
Loss = 6.6791e-01, PNorm = 37.2161, GNorm = 1.7253, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.454160
Epoch 90
Validation binary_cross_entropy = 0.527828
Epoch 91
Validation binary_cross_entropy = 0.616347
Epoch 92
Validation binary_cross_entropy = 0.694792
Epoch 93
Validation binary_cross_entropy = 0.600285
Epoch 94
Loss = 6.0657e-01, PNorm = 37.2573, GNorm = 1.1185, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.521618
Epoch 95
Validation binary_cross_entropy = 0.474386
Epoch 96
Validation binary_cross_entropy = 0.465787
Epoch 97
Validation binary_cross_entropy = 0.470800
Epoch 98
Validation binary_cross_entropy = 0.502193
Epoch 99
Loss = 5.9884e-01, PNorm = 37.2910, GNorm = 1.2508, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.523113
Epoch 100
Validation binary_cross_entropy = 0.547896
Epoch 101
Validation binary_cross_entropy = 0.538400
Epoch 102
Validation binary_cross_entropy = 0.512213
Epoch 103
Validation binary_cross_entropy = 0.497142
Epoch 104
Loss = 6.2185e-01, PNorm = 37.3227, GNorm = 1.1000, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.522169
Epoch 105
Validation binary_cross_entropy = 0.558487
Epoch 106
Validation binary_cross_entropy = 0.564143
Epoch 107
Validation binary_cross_entropy = 0.565662
Epoch 108
Validation binary_cross_entropy = 0.549839
Epoch 109
Loss = 5.9153e-01, PNorm = 37.3536, GNorm = 1.1291, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.511810
Epoch 110
Validation binary_cross_entropy = 0.490015
Epoch 111
Validation binary_cross_entropy = 0.476235
Epoch 112
Validation binary_cross_entropy = 0.489739
Epoch 113
Validation binary_cross_entropy = 0.481191
Epoch 114
Loss = 6.4793e-01, PNorm = 37.3996, GNorm = 1.3801, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.499665
Epoch 115
Validation binary_cross_entropy = 0.480417
Epoch 116
Validation binary_cross_entropy = 0.493989
Epoch 117
Validation binary_cross_entropy = 0.524719
Epoch 118
Validation binary_cross_entropy = 0.547999
Epoch 119
Loss = 5.8633e-01, PNorm = 37.4405, GNorm = 1.0441, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.534858
Epoch 120
Validation binary_cross_entropy = 0.543158
Epoch 121
Validation binary_cross_entropy = 0.507437
Epoch 122
Validation binary_cross_entropy = 0.531688
Epoch 123
Validation binary_cross_entropy = 0.553316
Epoch 124
Loss = 6.0721e-01, PNorm = 37.4788, GNorm = 1.3103, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.491125
Epoch 125
Validation binary_cross_entropy = 0.460483
Epoch 126
Validation binary_cross_entropy = 0.473911
Epoch 127
Validation binary_cross_entropy = 0.524230
Epoch 128
Validation binary_cross_entropy = 0.546745
Epoch 129
Loss = 5.7662e-01, PNorm = 37.5095, GNorm = 1.2890, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.539944
Epoch 130
Validation binary_cross_entropy = 0.515400
Epoch 131
Validation binary_cross_entropy = 0.482631
Epoch 132
Validation binary_cross_entropy = 0.492986
Epoch 133
Validation binary_cross_entropy = 0.491775
Epoch 134
Loss = 5.9251e-01, PNorm = 37.5386, GNorm = 1.3389, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.493108
Epoch 135
Validation binary_cross_entropy = 0.467385
Epoch 136
Validation binary_cross_entropy = 0.483162
Epoch 137
Validation binary_cross_entropy = 0.526792
Epoch 138
Validation binary_cross_entropy = 0.573448
Epoch 139
Loss = 5.7763e-01, PNorm = 37.5683, GNorm = 1.2885, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.599635
Epoch 140
Validation binary_cross_entropy = 0.612512
Epoch 141
Validation binary_cross_entropy = 0.585297
Epoch 142
Validation binary_cross_entropy = 0.533124
Epoch 143
Validation binary_cross_entropy = 0.519062
Epoch 144
Loss = 6.2018e-01, PNorm = 37.6020, GNorm = 1.2431, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.522250
Epoch 145
Validation binary_cross_entropy = 0.544112
Epoch 146
Validation binary_cross_entropy = 0.576777
Epoch 147
Validation binary_cross_entropy = 0.602374
Epoch 148
Validation binary_cross_entropy = 0.614042
Epoch 149
Loss = 6.1473e-01, PNorm = 37.6415, GNorm = 1.0544, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.627889
Epoch 150
Validation binary_cross_entropy = 0.605525
Epoch 151
Validation binary_cross_entropy = 0.585092
Epoch 152
Validation binary_cross_entropy = 0.540839
Epoch 153
Validation binary_cross_entropy = 0.518103
Epoch 154
Loss = 5.9609e-01, PNorm = 37.6738, GNorm = 1.3488, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.505350
Epoch 155
Validation binary_cross_entropy = 0.547095
Epoch 156
Validation binary_cross_entropy = 0.572803
Epoch 157
Validation binary_cross_entropy = 0.589349
Epoch 158
Validation binary_cross_entropy = 0.580867
Epoch 159
Loss = 5.9880e-01, PNorm = 37.7147, GNorm = 1.1507, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.580883
Epoch 160
Validation binary_cross_entropy = 0.561471
Epoch 161
Validation binary_cross_entropy = 0.528309
Epoch 162
Validation binary_cross_entropy = 0.517155
Epoch 163
Validation binary_cross_entropy = 0.498544
Epoch 164
Loss = 5.7166e-01, PNorm = 37.7490, GNorm = 1.1284, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.507553
Epoch 165
Validation binary_cross_entropy = 0.501166
Epoch 166
Validation binary_cross_entropy = 0.496625
Epoch 167
Validation binary_cross_entropy = 0.504592
Epoch 168
Validation binary_cross_entropy = 0.512288
Epoch 169
Loss = 5.9078e-01, PNorm = 37.7914, GNorm = 1.1151, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.544321
Epoch 170
Validation binary_cross_entropy = 0.548688
Epoch 171
Validation binary_cross_entropy = 0.508752
Epoch 172
Validation binary_cross_entropy = 0.481507
Epoch 173
Validation binary_cross_entropy = 0.487763
Epoch 174
Loss = 5.6991e-01, PNorm = 37.8350, GNorm = 1.0693, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.497835
Epoch 175
Validation binary_cross_entropy = 0.508157
Epoch 176
Validation binary_cross_entropy = 0.541976
Epoch 177
Validation binary_cross_entropy = 0.563624
Epoch 178
Validation binary_cross_entropy = 0.570260
Epoch 179
Loss = 5.9203e-01, PNorm = 37.8777, GNorm = 1.1579, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.568954
Epoch 180
Validation binary_cross_entropy = 0.553100
Epoch 181
Validation binary_cross_entropy = 0.521763
Epoch 182
Validation binary_cross_entropy = 0.501758
Epoch 183
Validation binary_cross_entropy = 0.513130
Epoch 184
Loss = 6.0988e-01, PNorm = 37.9127, GNorm = 0.7365, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.541644
Epoch 185
Validation binary_cross_entropy = 0.555268
Epoch 186
Validation binary_cross_entropy = 0.553335
Epoch 187
Validation binary_cross_entropy = 0.561868
Epoch 188
Validation binary_cross_entropy = 0.554360
Epoch 189
Loss = 5.8636e-01, PNorm = 37.9476, GNorm = 1.2319, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.534416
Epoch 190
Validation binary_cross_entropy = 0.500285
Epoch 191
Validation binary_cross_entropy = 0.496162
Epoch 192
Validation binary_cross_entropy = 0.525216
Epoch 193
Validation binary_cross_entropy = 0.549832
Epoch 194
Loss = 6.0328e-01, PNorm = 37.9809, GNorm = 0.8390, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.583180
Epoch 195
Validation binary_cross_entropy = 0.591531
Epoch 196
Validation binary_cross_entropy = 0.583272
Epoch 197
Validation binary_cross_entropy = 0.556477
Epoch 198
Validation binary_cross_entropy = 0.526805
Epoch 199
Loss = 5.6653e-01, PNorm = 38.0088, GNorm = 0.8481, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.512584
Epoch 200
Validation binary_cross_entropy = 0.513125
Epoch 201
Validation binary_cross_entropy = 0.531769
Epoch 202
Validation binary_cross_entropy = 0.561495
Epoch 203
Validation binary_cross_entropy = 0.586684
Epoch 204
Loss = 5.9059e-01, PNorm = 38.0320, GNorm = 1.0948, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.599009
Epoch 205
Validation binary_cross_entropy = 0.608709
Epoch 206
Validation binary_cross_entropy = 0.599036
Epoch 207
Validation binary_cross_entropy = 0.587147
Epoch 208
Validation binary_cross_entropy = 0.568677
Epoch 209
Loss = 6.0304e-01, PNorm = 38.0585, GNorm = 0.7193, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.564084
Epoch 210
Validation binary_cross_entropy = 0.557422
Epoch 211
Validation binary_cross_entropy = 0.557951
Epoch 212
Validation binary_cross_entropy = 0.567712
Epoch 213
Validation binary_cross_entropy = 0.569935
Epoch 214
Loss = 6.2258e-01, PNorm = 38.0912, GNorm = 0.8036, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.582182
Epoch 215
Validation binary_cross_entropy = 0.581715
Epoch 216
Validation binary_cross_entropy = 0.582498
Epoch 217
Validation binary_cross_entropy = 0.587069
Epoch 218
Validation binary_cross_entropy = 0.604821
Epoch 219
Loss = 5.4622e-01, PNorm = 38.1173, GNorm = 0.8660, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.613025
Epoch 220
Validation binary_cross_entropy = 0.594454
Epoch 221
Validation binary_cross_entropy = 0.589946
Epoch 222
Validation binary_cross_entropy = 0.551648
Epoch 223
Validation binary_cross_entropy = 0.521185
Epoch 224
Loss = 5.8853e-01, PNorm = 38.1467, GNorm = 1.2705, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.517737
Epoch 225
Validation binary_cross_entropy = 0.545143
Epoch 226
Validation binary_cross_entropy = 0.576002
Epoch 227
Validation binary_cross_entropy = 0.603951
Epoch 228
Validation binary_cross_entropy = 0.618187
Epoch 229
Loss = 5.7838e-01, PNorm = 38.1745, GNorm = 0.7067, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.631164
Epoch 230
Validation binary_cross_entropy = 0.624265
Epoch 231
Validation binary_cross_entropy = 0.607637
Epoch 232
Validation binary_cross_entropy = 0.588211
Epoch 233
Validation binary_cross_entropy = 0.573836
Epoch 234
Loss = 5.7675e-01, PNorm = 38.2043, GNorm = 0.7896, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.562746
Epoch 235
Validation binary_cross_entropy = 0.555492
Epoch 236
Validation binary_cross_entropy = 0.548165
Epoch 237
Validation binary_cross_entropy = 0.538555
Epoch 238
Validation binary_cross_entropy = 0.545309
Epoch 239
Loss = 5.9771e-01, PNorm = 38.2332, GNorm = 0.8554, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.556387
Epoch 240
Validation binary_cross_entropy = 0.573886
Epoch 241
Validation binary_cross_entropy = 0.569798
Epoch 242
Validation binary_cross_entropy = 0.561517
Epoch 243
Validation binary_cross_entropy = 0.554469
Epoch 244
Loss = 5.8672e-01, PNorm = 38.2603, GNorm = 0.7822, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.554103
Epoch 245
Validation binary_cross_entropy = 0.549373
Epoch 246
Validation binary_cross_entropy = 0.551712
Epoch 247
Validation binary_cross_entropy = 0.535518
Epoch 248
Validation binary_cross_entropy = 0.535722
Epoch 249
Loss = 6.1387e-01, PNorm = 38.2927, GNorm = 1.0668, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.556288
Epoch 250
Validation binary_cross_entropy = 0.576991
Epoch 251
Validation binary_cross_entropy = 0.596217
Epoch 252
Validation binary_cross_entropy = 0.574627
Epoch 253
Validation binary_cross_entropy = 0.535318
Epoch 254
Loss = 6.6337e-01, PNorm = 38.3381, GNorm = 0.8704, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.509266
Epoch 255
Validation binary_cross_entropy = 0.510728
Epoch 256
Validation binary_cross_entropy = 0.514343
Epoch 257
Validation binary_cross_entropy = 0.515731
Epoch 258
Validation binary_cross_entropy = 0.540684
Epoch 259
Loss = 5.6958e-01, PNorm = 38.3692, GNorm = 0.8906, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.576712
Epoch 260
Validation binary_cross_entropy = 0.583275
Epoch 261
Validation binary_cross_entropy = 0.570379
Epoch 262
Validation binary_cross_entropy = 0.546840
Epoch 263
Validation binary_cross_entropy = 0.540863
Epoch 264
Loss = 5.6889e-01, PNorm = 38.3991, GNorm = 0.6754, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.543639
Epoch 265
Validation binary_cross_entropy = 0.552462
Epoch 266
Validation binary_cross_entropy = 0.560236
Epoch 267
Validation binary_cross_entropy = 0.567079
Epoch 268
Validation binary_cross_entropy = 0.568660
Epoch 269
Loss = 5.9297e-01, PNorm = 38.4333, GNorm = 0.7531, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.567400
Epoch 270
Validation binary_cross_entropy = 0.553336
Epoch 271
Validation binary_cross_entropy = 0.534898
Epoch 272
Validation binary_cross_entropy = 0.519100
Epoch 273
Validation binary_cross_entropy = 0.525035
Epoch 274
Loss = 5.7618e-01, PNorm = 38.4682, GNorm = 0.7478, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.544102
Epoch 275
Validation binary_cross_entropy = 0.547317
Epoch 276
Validation binary_cross_entropy = 0.549544
Epoch 277
Validation binary_cross_entropy = 0.539850
Epoch 278
Validation binary_cross_entropy = 0.538402
Epoch 279
Loss = 6.1999e-01, PNorm = 38.4946, GNorm = 0.9960, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.541962
Epoch 280
Validation binary_cross_entropy = 0.546361
Epoch 281
Validation binary_cross_entropy = 0.547548
Epoch 282
Validation binary_cross_entropy = 0.558020
Epoch 283
Validation binary_cross_entropy = 0.574861
Epoch 284
Loss = 5.8090e-01, PNorm = 38.5336, GNorm = 0.9202, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.577412
Epoch 285
Validation binary_cross_entropy = 0.581532
Epoch 286
Validation binary_cross_entropy = 0.585948
Epoch 287
Validation binary_cross_entropy = 0.573644
Epoch 288
Validation binary_cross_entropy = 0.547072
Epoch 289
Loss = 5.6953e-01, PNorm = 38.5704, GNorm = 0.7543, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.525174
Epoch 290
Validation binary_cross_entropy = 0.514002
Epoch 291
Validation binary_cross_entropy = 0.527002
Epoch 292
Validation binary_cross_entropy = 0.539263
Epoch 293
Validation binary_cross_entropy = 0.561753
Epoch 294
Loss = 6.2275e-01, PNorm = 38.6046, GNorm = 1.3769, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.558781
Epoch 295
Validation binary_cross_entropy = 0.535633
Epoch 296
Validation binary_cross_entropy = 0.528418
Epoch 297
Validation binary_cross_entropy = 0.534662
Epoch 298
Validation binary_cross_entropy = 0.550370
Epoch 299
Loss = 5.5022e-01, PNorm = 38.6352, GNorm = 0.8099, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.567012
Model 0 best validation binary_cross_entropy = 0.291405 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.229428
Ensemble test binary_cross_entropy = 0.229428
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.348944
Epoch 1
Validation binary_cross_entropy = 0.293821
Epoch 2
Validation binary_cross_entropy = 0.384951
Epoch 3
Validation binary_cross_entropy = 0.910455
Epoch 4
Loss = 7.6899e-01, PNorm = 36.3713, GNorm = 9.7561, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.561927
Epoch 5
Validation binary_cross_entropy = 0.294510
Epoch 6
Validation binary_cross_entropy = 0.344153
Epoch 7
Validation binary_cross_entropy = 0.656465
Epoch 8
Validation binary_cross_entropy = 0.480338
Epoch 9
Loss = 6.8675e-01, PNorm = 36.4395, GNorm = 3.4825, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.437874
Epoch 10
Validation binary_cross_entropy = 0.470352
Epoch 11
Validation binary_cross_entropy = 0.384275
Epoch 12
Validation binary_cross_entropy = 0.393068
Epoch 13
Validation binary_cross_entropy = 0.774661
Epoch 14
Loss = 7.3783e-01, PNorm = 36.5153, GNorm = 3.0918, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.479396
Epoch 15
Validation binary_cross_entropy = 0.331375
Epoch 16
Validation binary_cross_entropy = 0.487708
Epoch 17
Validation binary_cross_entropy = 0.563486
Epoch 18
Validation binary_cross_entropy = 0.385272
Epoch 19
Loss = 7.4060e-01, PNorm = 36.5740, GNorm = 3.9679, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.385634
Epoch 20
Validation binary_cross_entropy = 0.519667
Epoch 21
Validation binary_cross_entropy = 0.512200
Epoch 22
Validation binary_cross_entropy = 0.394045
Epoch 23
Validation binary_cross_entropy = 0.363263
Epoch 24
Loss = 6.1439e-01, PNorm = 36.6282, GNorm = 2.2831, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.516236
Epoch 25
Validation binary_cross_entropy = 0.498445
Epoch 26
Validation binary_cross_entropy = 0.341457
Epoch 27
Validation binary_cross_entropy = 0.376696
Epoch 28
Validation binary_cross_entropy = 0.559896
Epoch 29
Loss = 6.8860e-01, PNorm = 36.6833, GNorm = 2.1589, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.585160
Epoch 30
Validation binary_cross_entropy = 0.510424
Epoch 31
Validation binary_cross_entropy = 0.531538
Epoch 32
Validation binary_cross_entropy = 0.534061
Epoch 33
Validation binary_cross_entropy = 0.484956
Epoch 34
Loss = 6.2743e-01, PNorm = 36.7340, GNorm = 2.0492, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.523593
Epoch 35
Validation binary_cross_entropy = 0.522411
Epoch 36
Validation binary_cross_entropy = 0.509376
Epoch 37
Validation binary_cross_entropy = 0.498662
Epoch 38
Validation binary_cross_entropy = 0.520850
Epoch 39
Loss = 6.3146e-01, PNorm = 36.7793, GNorm = 1.7811, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.502277
Epoch 40
Validation binary_cross_entropy = 0.518691
Epoch 41
Validation binary_cross_entropy = 0.557921
Epoch 42
Validation binary_cross_entropy = 0.541674
Epoch 43
Validation binary_cross_entropy = 0.551003
Epoch 44
Loss = 6.4826e-01, PNorm = 36.8291, GNorm = 2.4839, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.622333
Epoch 45
Validation binary_cross_entropy = 0.664978
Epoch 46
Validation binary_cross_entropy = 0.620774
Epoch 47
Validation binary_cross_entropy = 0.446936
Epoch 48
Validation binary_cross_entropy = 0.465579
Epoch 49
Loss = 6.2587e-01, PNorm = 36.8814, GNorm = 1.8837, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.535296
Epoch 50
Validation binary_cross_entropy = 0.606561
Epoch 51
Validation binary_cross_entropy = 0.481655
Epoch 52
Validation binary_cross_entropy = 0.431878
Epoch 53
Validation binary_cross_entropy = 0.490641
Epoch 54
Loss = 6.0352e-01, PNorm = 36.9390, GNorm = 1.4959, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.570028
Epoch 55
Validation binary_cross_entropy = 0.603217
Epoch 56
Validation binary_cross_entropy = 0.569890
Epoch 57
Validation binary_cross_entropy = 0.492628
Epoch 58
Validation binary_cross_entropy = 0.483028
Epoch 59
Loss = 5.9583e-01, PNorm = 36.9989, GNorm = 1.9394, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.521122
Epoch 60
Validation binary_cross_entropy = 0.504359
Epoch 61
Validation binary_cross_entropy = 0.452919
Epoch 62
Validation binary_cross_entropy = 0.468150
Epoch 63
Validation binary_cross_entropy = 0.469762
Epoch 64
Loss = 6.2474e-01, PNorm = 37.0521, GNorm = 1.6365, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.478816
Epoch 65
Validation binary_cross_entropy = 0.501214
Epoch 66
Validation binary_cross_entropy = 0.468781
Epoch 67
Validation binary_cross_entropy = 0.536191
Epoch 68
Validation binary_cross_entropy = 0.517086
Epoch 69
Loss = 5.4176e-01, PNorm = 37.1144, GNorm = 1.5512, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.548832
Epoch 70
Validation binary_cross_entropy = 0.557036
Epoch 71
Validation binary_cross_entropy = 0.518969
Epoch 72
Validation binary_cross_entropy = 0.529808
Epoch 73
Validation binary_cross_entropy = 0.571634
Epoch 74
Loss = 5.7999e-01, PNorm = 37.1690, GNorm = 1.8428, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.578808
Epoch 75
Validation binary_cross_entropy = 0.497931
Epoch 76
Validation binary_cross_entropy = 0.482075
Epoch 77
Validation binary_cross_entropy = 0.509933
Epoch 78
Validation binary_cross_entropy = 0.544670
Epoch 79
Loss = 6.3010e-01, PNorm = 37.2316, GNorm = 1.4840, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.528214
Epoch 80
Validation binary_cross_entropy = 0.488404
Epoch 81
Validation binary_cross_entropy = 0.482111
Epoch 82
Validation binary_cross_entropy = 0.471369
Epoch 83
Validation binary_cross_entropy = 0.518299
Epoch 84
Loss = 5.8128e-01, PNorm = 37.2826, GNorm = 1.6250, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.529064
Epoch 85
Validation binary_cross_entropy = 0.554540
Epoch 86
Validation binary_cross_entropy = 0.556456
Epoch 87
Validation binary_cross_entropy = 0.541240
Epoch 88
Validation binary_cross_entropy = 0.564143
Epoch 89
Loss = 7.2929e-01, PNorm = 37.3280, GNorm = 1.3958, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.581090
Epoch 90
Validation binary_cross_entropy = 0.539545
Epoch 91
Validation binary_cross_entropy = 0.502773
Epoch 92
Validation binary_cross_entropy = 0.509440
Epoch 93
Validation binary_cross_entropy = 0.501174
Epoch 94
Loss = 6.0008e-01, PNorm = 37.3711, GNorm = 1.4011, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.505992
Epoch 95
Validation binary_cross_entropy = 0.522772
Epoch 96
Validation binary_cross_entropy = 0.548048
Epoch 97
Validation binary_cross_entropy = 0.520848
Epoch 98
Validation binary_cross_entropy = 0.501463
Epoch 99
Loss = 5.7723e-01, PNorm = 37.4187, GNorm = 1.3922, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.488732
Epoch 100
Validation binary_cross_entropy = 0.496044
Epoch 101
Validation binary_cross_entropy = 0.517088
Epoch 102
Validation binary_cross_entropy = 0.495738
Epoch 103
Validation binary_cross_entropy = 0.501840
Epoch 104
Loss = 6.2379e-01, PNorm = 37.4737, GNorm = 1.4187, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.529720
Epoch 105
Validation binary_cross_entropy = 0.568827
Epoch 106
Validation binary_cross_entropy = 0.541137
Epoch 107
Validation binary_cross_entropy = 0.509063
Epoch 108
Validation binary_cross_entropy = 0.443729
Epoch 109
Loss = 5.6445e-01, PNorm = 37.5226, GNorm = 1.0596, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.408950
Epoch 110
Validation binary_cross_entropy = 0.423233
Epoch 111
Validation binary_cross_entropy = 0.521641
Epoch 112
Validation binary_cross_entropy = 0.602778
Epoch 113
Validation binary_cross_entropy = 0.598239
Epoch 114
Loss = 7.0004e-01, PNorm = 37.5641, GNorm = 1.0816, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.588949
Epoch 115
Validation binary_cross_entropy = 0.564097
Epoch 116
Validation binary_cross_entropy = 0.521332
Epoch 117
Validation binary_cross_entropy = 0.489488
Epoch 118
Validation binary_cross_entropy = 0.501975
Epoch 119
Loss = 6.2737e-01, PNorm = 37.6130, GNorm = 1.0495, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.529150
Epoch 120
Validation binary_cross_entropy = 0.563992
Epoch 121
Validation binary_cross_entropy = 0.561739
Epoch 122
Validation binary_cross_entropy = 0.525273
Epoch 123
Validation binary_cross_entropy = 0.566108
Epoch 124
Loss = 5.9072e-01, PNorm = 37.6449, GNorm = 1.0821, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.595306
Epoch 125
Validation binary_cross_entropy = 0.590556
Epoch 126
Validation binary_cross_entropy = 0.563700
Epoch 127
Validation binary_cross_entropy = 0.522500
Epoch 128
Validation binary_cross_entropy = 0.492319
Epoch 129
Loss = 6.0111e-01, PNorm = 37.6962, GNorm = 0.8793, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.500924
Epoch 130
Validation binary_cross_entropy = 0.510944
Epoch 131
Validation binary_cross_entropy = 0.517918
Epoch 132
Validation binary_cross_entropy = 0.549136
Epoch 133
Validation binary_cross_entropy = 0.570711
Epoch 134
Loss = 6.1095e-01, PNorm = 37.7433, GNorm = 1.0060, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.583263
Epoch 135
Validation binary_cross_entropy = 0.573762
Epoch 136
Validation binary_cross_entropy = 0.570593
Epoch 137
Validation binary_cross_entropy = 0.561104
Epoch 138
Validation binary_cross_entropy = 0.517066
Epoch 139
Loss = 6.4998e-01, PNorm = 37.7756, GNorm = 1.5319, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.483698
Epoch 140
Validation binary_cross_entropy = 0.488234
Epoch 141
Validation binary_cross_entropy = 0.518578
Epoch 142
Validation binary_cross_entropy = 0.557096
Epoch 143
Validation binary_cross_entropy = 0.567141
Epoch 144
Loss = 6.3275e-01, PNorm = 37.8203, GNorm = 1.2183, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.559865
Epoch 145
Validation binary_cross_entropy = 0.539626
Epoch 146
Validation binary_cross_entropy = 0.506345
Epoch 147
Validation binary_cross_entropy = 0.496271
Epoch 148
Validation binary_cross_entropy = 0.498589
Epoch 149
Loss = 5.5551e-01, PNorm = 37.8632, GNorm = 1.5075, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.518175
Epoch 150
Validation binary_cross_entropy = 0.509727
Epoch 151
Validation binary_cross_entropy = 0.495279
Epoch 152
Validation binary_cross_entropy = 0.536629
Epoch 153
Validation binary_cross_entropy = 0.551332
Epoch 154
Loss = 5.9363e-01, PNorm = 37.8989, GNorm = 1.2670, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.540973
Epoch 155
Validation binary_cross_entropy = 0.519923
Epoch 156
Validation binary_cross_entropy = 0.521994
Epoch 157
Validation binary_cross_entropy = 0.557359
Epoch 158
Validation binary_cross_entropy = 0.601962
Epoch 159
Loss = 5.7040e-01, PNorm = 37.9339, GNorm = 0.8878, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.602121
Epoch 160
Validation binary_cross_entropy = 0.588527
Epoch 161
Validation binary_cross_entropy = 0.572039
Epoch 162
Validation binary_cross_entropy = 0.550829
Epoch 163
Validation binary_cross_entropy = 0.566602
Epoch 164
Loss = 6.1584e-01, PNorm = 37.9779, GNorm = 1.4476, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.572358
Epoch 165
Validation binary_cross_entropy = 0.590742
Epoch 166
Validation binary_cross_entropy = 0.590684
Epoch 167
Validation binary_cross_entropy = 0.558979
Epoch 168
Validation binary_cross_entropy = 0.534882
Epoch 169
Loss = 5.6929e-01, PNorm = 38.0056, GNorm = 0.9941, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.525218
Epoch 170
Validation binary_cross_entropy = 0.529247
Epoch 171
Validation binary_cross_entropy = 0.537793
Epoch 172
Validation binary_cross_entropy = 0.540322
Epoch 173
Validation binary_cross_entropy = 0.544835
Epoch 174
Loss = 6.3308e-01, PNorm = 38.0358, GNorm = 0.9322, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.565410
Epoch 175
Validation binary_cross_entropy = 0.580387
Epoch 176
Validation binary_cross_entropy = 0.585756
Epoch 177
Validation binary_cross_entropy = 0.577200
Epoch 178
Validation binary_cross_entropy = 0.578713
Epoch 179
Loss = 5.9955e-01, PNorm = 38.0704, GNorm = 1.1735, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.571811
Epoch 180
Validation binary_cross_entropy = 0.547613
Epoch 181
Validation binary_cross_entropy = 0.531536
Epoch 182
Validation binary_cross_entropy = 0.523063
Epoch 183
Validation binary_cross_entropy = 0.536216
Epoch 184
Loss = 5.5894e-01, PNorm = 38.0997, GNorm = 0.9751, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.543707
Epoch 185
Validation binary_cross_entropy = 0.571054
Epoch 186
Validation binary_cross_entropy = 0.590576
Epoch 187
Validation binary_cross_entropy = 0.585959
Epoch 188
Validation binary_cross_entropy = 0.567045
Epoch 189
Loss = 6.0510e-01, PNorm = 38.1275, GNorm = 1.0039, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.562251
Epoch 190
Validation binary_cross_entropy = 0.570729
Epoch 191
Validation binary_cross_entropy = 0.571919
Epoch 192
Validation binary_cross_entropy = 0.584214
Epoch 193
Validation binary_cross_entropy = 0.571757
Epoch 194
Loss = 5.9004e-01, PNorm = 38.1546, GNorm = 0.9709, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.564714
Epoch 195
Validation binary_cross_entropy = 0.549619
Epoch 196
Validation binary_cross_entropy = 0.528142
Epoch 197
Validation binary_cross_entropy = 0.511212
Epoch 198
Validation binary_cross_entropy = 0.492993
Epoch 199
Loss = 5.4305e-01, PNorm = 38.1806, GNorm = 0.8435, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.489182
Epoch 200
Validation binary_cross_entropy = 0.493328
Epoch 201
Validation binary_cross_entropy = 0.526603
Epoch 202
Validation binary_cross_entropy = 0.544548
Epoch 203
Validation binary_cross_entropy = 0.541350
Epoch 204
Loss = 6.0481e-01, PNorm = 38.2084, GNorm = 0.8752, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.533884
Epoch 205
Validation binary_cross_entropy = 0.526235
Epoch 206
Validation binary_cross_entropy = 0.540896
Epoch 207
Validation binary_cross_entropy = 0.551936
Epoch 208
Validation binary_cross_entropy = 0.566577
Epoch 209
Loss = 5.5579e-01, PNorm = 38.2490, GNorm = 0.8772, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.560534
Epoch 210
Validation binary_cross_entropy = 0.533345
Epoch 211
Validation binary_cross_entropy = 0.520122
Epoch 212
Validation binary_cross_entropy = 0.543468
Epoch 213
Validation binary_cross_entropy = 0.528238
Epoch 214
Loss = 5.9605e-01, PNorm = 38.2905, GNorm = 0.9638, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.534699
Epoch 215
Validation binary_cross_entropy = 0.551320
Epoch 216
Validation binary_cross_entropy = 0.596933
Epoch 217
Validation binary_cross_entropy = 0.619119
Epoch 218
Validation binary_cross_entropy = 0.628138
Epoch 219
Loss = 5.6861e-01, PNorm = 38.3229, GNorm = 0.7570, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.610471
Epoch 220
Validation binary_cross_entropy = 0.594436
Epoch 221
Validation binary_cross_entropy = 0.567316
Epoch 222
Validation binary_cross_entropy = 0.558605
Epoch 223
Validation binary_cross_entropy = 0.573009
Epoch 224
Loss = 5.6100e-01, PNorm = 38.3695, GNorm = 1.1642, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.568003
Epoch 225
Validation binary_cross_entropy = 0.547732
Epoch 226
Validation binary_cross_entropy = 0.533032
Epoch 227
Validation binary_cross_entropy = 0.544310
Epoch 228
Validation binary_cross_entropy = 0.555817
Epoch 229
Loss = 6.1992e-01, PNorm = 38.4140, GNorm = 0.9791, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.587602
Epoch 230
Validation binary_cross_entropy = 0.609198
Epoch 231
Validation binary_cross_entropy = 0.611987
Epoch 232
Validation binary_cross_entropy = 0.608378
Epoch 233
Validation binary_cross_entropy = 0.587090
Epoch 234
Loss = 6.0902e-01, PNorm = 38.4454, GNorm = 0.7967, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.573666
Epoch 235
Validation binary_cross_entropy = 0.574960
Epoch 236
Validation binary_cross_entropy = 0.561276
Epoch 237
Validation binary_cross_entropy = 0.548224
Epoch 238
Validation binary_cross_entropy = 0.548280
Epoch 239
Loss = 6.4839e-01, PNorm = 38.4767, GNorm = 0.9923, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.573744
Epoch 240
Validation binary_cross_entropy = 0.599149
Epoch 241
Validation binary_cross_entropy = 0.612040
Epoch 242
Validation binary_cross_entropy = 0.606628
Epoch 243
Validation binary_cross_entropy = 0.606564
Epoch 244
Loss = 5.7462e-01, PNorm = 38.5225, GNorm = 0.9108, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.575468
Epoch 245
Validation binary_cross_entropy = 0.550602
Epoch 246
Validation binary_cross_entropy = 0.543924
Epoch 247
Validation binary_cross_entropy = 0.549381
Epoch 248
Validation binary_cross_entropy = 0.546061
Epoch 249
Loss = 5.9937e-01, PNorm = 38.5535, GNorm = 1.0141, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.559599
Epoch 250
Validation binary_cross_entropy = 0.590609
Epoch 251
Validation binary_cross_entropy = 0.616228
Epoch 252
Validation binary_cross_entropy = 0.634071
Epoch 253
Validation binary_cross_entropy = 0.629290
Epoch 254
Loss = 5.9709e-01, PNorm = 38.5783, GNorm = 0.7678, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.597694
Epoch 255
Validation binary_cross_entropy = 0.565862
Epoch 256
Validation binary_cross_entropy = 0.543826
Epoch 257
Validation binary_cross_entropy = 0.535413
Epoch 258
Validation binary_cross_entropy = 0.534558
Epoch 259
Loss = 6.1714e-01, PNorm = 38.6099, GNorm = 0.8008, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.549655
Epoch 260
Validation binary_cross_entropy = 0.565086
Epoch 261
Validation binary_cross_entropy = 0.577976
Epoch 262
Validation binary_cross_entropy = 0.579042
Epoch 263
Validation binary_cross_entropy = 0.574877
Epoch 264
Loss = 5.8290e-01, PNorm = 38.6386, GNorm = 0.6944, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.566138
Epoch 265
Validation binary_cross_entropy = 0.563677
Epoch 266
Validation binary_cross_entropy = 0.552821
Epoch 267
Validation binary_cross_entropy = 0.541593
Epoch 268
Validation binary_cross_entropy = 0.540501
Epoch 269
Loss = 5.7818e-01, PNorm = 38.6665, GNorm = 0.8839, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.546092
Epoch 270
Validation binary_cross_entropy = 0.551541
Epoch 271
Validation binary_cross_entropy = 0.558687
Epoch 272
Validation binary_cross_entropy = 0.568869
Epoch 273
Validation binary_cross_entropy = 0.577920
Epoch 274
Loss = 5.6641e-01, PNorm = 38.7024, GNorm = 0.7272, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.582619
Epoch 275
Validation binary_cross_entropy = 0.587023
Epoch 276
Validation binary_cross_entropy = 0.593185
Epoch 277
Validation binary_cross_entropy = 0.592097
Epoch 278
Validation binary_cross_entropy = 0.582040
Epoch 279
Loss = 5.5176e-01, PNorm = 38.7320, GNorm = 0.7529, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.568276
Epoch 280
Validation binary_cross_entropy = 0.551219
Epoch 281
Validation binary_cross_entropy = 0.537031
Epoch 282
Validation binary_cross_entropy = 0.539339
Epoch 283
Validation binary_cross_entropy = 0.541125
Epoch 284
Loss = 5.9819e-01, PNorm = 38.7599, GNorm = 0.6823, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.551832
Epoch 285
Validation binary_cross_entropy = 0.561620
Epoch 286
Validation binary_cross_entropy = 0.573142
Epoch 287
Validation binary_cross_entropy = 0.583501
Epoch 288
Validation binary_cross_entropy = 0.584221
Epoch 289
Loss = 6.2761e-01, PNorm = 38.7880, GNorm = 0.9179, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.587125
Epoch 290
Validation binary_cross_entropy = 0.592856
Epoch 291
Validation binary_cross_entropy = 0.595943
Epoch 292
Validation binary_cross_entropy = 0.598949
Epoch 293
Validation binary_cross_entropy = 0.599933
Epoch 294
Loss = 5.7901e-01, PNorm = 38.8239, GNorm = 0.8119, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.591600
Epoch 295
Validation binary_cross_entropy = 0.578909
Epoch 296
Validation binary_cross_entropy = 0.570904
Epoch 297
Validation binary_cross_entropy = 0.563747
Epoch 298
Validation binary_cross_entropy = 0.553602
Epoch 299
Loss = 5.7995e-01, PNorm = 38.8530, GNorm = 0.9646, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.546152
Model 0 best validation binary_cross_entropy = 0.293821 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.220859
Ensemble test binary_cross_entropy = 0.220859
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.349129
Epoch 1
Validation binary_cross_entropy = 0.292739
Epoch 2
Validation binary_cross_entropy = 0.388493
Epoch 3
Validation binary_cross_entropy = 0.772412
Epoch 4
Loss = 7.1500e-01, PNorm = 36.3694, GNorm = 5.3903, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.395094
Epoch 5
Validation binary_cross_entropy = 0.294131
Epoch 6
Validation binary_cross_entropy = 0.398821
Epoch 7
Validation binary_cross_entropy = 0.741701
Epoch 8
Validation binary_cross_entropy = 0.450112
Epoch 9
Loss = 7.0792e-01, PNorm = 36.4343, GNorm = 3.8366, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.347029
Epoch 10
Validation binary_cross_entropy = 0.487395
Epoch 11
Validation binary_cross_entropy = 0.751119
Epoch 12
Validation binary_cross_entropy = 0.446996
Epoch 13
Validation binary_cross_entropy = 0.436083
Epoch 14
Loss = 7.8564e-01, PNorm = 36.5050, GNorm = 3.2396, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.526895
Epoch 15
Validation binary_cross_entropy = 0.571346
Epoch 16
Validation binary_cross_entropy = 0.694700
Epoch 17
Validation binary_cross_entropy = 0.455148
Epoch 18
Validation binary_cross_entropy = 0.386815
Epoch 19
Loss = 7.1234e-01, PNorm = 36.5705, GNorm = 3.0284, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.584715
Epoch 20
Validation binary_cross_entropy = 0.820932
Epoch 21
Validation binary_cross_entropy = 0.533529
Epoch 22
Validation binary_cross_entropy = 0.338229
Epoch 23
Validation binary_cross_entropy = 0.351415
Epoch 24
Loss = 6.4116e-01, PNorm = 36.6299, GNorm = 1.9567, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.531159
Epoch 25
Validation binary_cross_entropy = 0.776601
Epoch 26
Validation binary_cross_entropy = 0.545488
Epoch 27
Validation binary_cross_entropy = 0.349777
Epoch 28
Validation binary_cross_entropy = 0.349453
Epoch 29
Loss = 6.2716e-01, PNorm = 36.6810, GNorm = 2.5312, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.457470
Epoch 30
Validation binary_cross_entropy = 0.662003
Epoch 31
Validation binary_cross_entropy = 0.556893
Epoch 32
Validation binary_cross_entropy = 0.428335
Epoch 33
Validation binary_cross_entropy = 0.392681
Epoch 34
Loss = 6.1828e-01, PNorm = 36.7342, GNorm = 2.0277, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.432193
Epoch 35
Validation binary_cross_entropy = 0.522101
Epoch 36
Validation binary_cross_entropy = 0.587660
Epoch 37
Validation binary_cross_entropy = 0.532991
Epoch 38
Validation binary_cross_entropy = 0.478009
Epoch 39
Loss = 5.9834e-01, PNorm = 36.7852, GNorm = 2.0875, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.460117
Epoch 40
Validation binary_cross_entropy = 0.474086
Epoch 41
Validation binary_cross_entropy = 0.490464
Epoch 42
Validation binary_cross_entropy = 0.486422
Epoch 43
Validation binary_cross_entropy = 0.527855
Epoch 44
Loss = 6.5111e-01, PNorm = 36.8386, GNorm = 1.6468, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.492447
Epoch 45
Validation binary_cross_entropy = 0.476458
Epoch 46
Validation binary_cross_entropy = 0.479484
Epoch 47
Validation binary_cross_entropy = 0.467801
Epoch 48
Validation binary_cross_entropy = 0.515434
Epoch 49
Loss = 6.1768e-01, PNorm = 36.8986, GNorm = 1.6424, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.508907
Epoch 50
Validation binary_cross_entropy = 0.465467
Epoch 51
Validation binary_cross_entropy = 0.439107
Epoch 52
Validation binary_cross_entropy = 0.426328
Epoch 53
Validation binary_cross_entropy = 0.477727
Epoch 54
Loss = 6.5789e-01, PNorm = 36.9640, GNorm = 1.6299, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.538921
Epoch 55
Validation binary_cross_entropy = 0.575774
Epoch 56
Validation binary_cross_entropy = 0.579284
Epoch 57
Validation binary_cross_entropy = 0.468832
Epoch 58
Validation binary_cross_entropy = 0.390656
Epoch 59
Loss = 6.9938e-01, PNorm = 37.0245, GNorm = 2.7266, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.396945
Epoch 60
Validation binary_cross_entropy = 0.494061
Epoch 61
Validation binary_cross_entropy = 0.619433
Epoch 62
Validation binary_cross_entropy = 0.621301
Epoch 63
Validation binary_cross_entropy = 0.498011
Epoch 64
Loss = 5.8433e-01, PNorm = 37.0686, GNorm = 1.3886, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.411254
Epoch 65
Validation binary_cross_entropy = 0.418108
Epoch 66
Validation binary_cross_entropy = 0.466880
Epoch 67
Validation binary_cross_entropy = 0.561584
Epoch 68
Validation binary_cross_entropy = 0.609152
Epoch 69
Loss = 6.3359e-01, PNorm = 37.1270, GNorm = 1.2988, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.661107
Epoch 70
Validation binary_cross_entropy = 0.595322
Epoch 71
Validation binary_cross_entropy = 0.526976
Epoch 72
Validation binary_cross_entropy = 0.489583
Epoch 73
Validation binary_cross_entropy = 0.498586
Epoch 74
Loss = 6.1544e-01, PNorm = 37.1804, GNorm = 1.3556, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.532416
Epoch 75
Validation binary_cross_entropy = 0.536044
Epoch 76
Validation binary_cross_entropy = 0.536055
Epoch 77
Validation binary_cross_entropy = 0.531076
Epoch 78
Validation binary_cross_entropy = 0.503150
Epoch 79
Loss = 5.8660e-01, PNorm = 37.2268, GNorm = 1.2605, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.490527
Epoch 80
Validation binary_cross_entropy = 0.494188
Epoch 81
Validation binary_cross_entropy = 0.501955
Epoch 82
Validation binary_cross_entropy = 0.501734
Epoch 83
Validation binary_cross_entropy = 0.524606
Epoch 84
Loss = 5.5505e-01, PNorm = 37.2768, GNorm = 1.3792, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.544778
Epoch 85
Validation binary_cross_entropy = 0.552504
Epoch 86
Validation binary_cross_entropy = 0.550510
Epoch 87
Validation binary_cross_entropy = 0.529745
Epoch 88
Validation binary_cross_entropy = 0.541196
Epoch 89
Loss = 5.9163e-01, PNorm = 37.3222, GNorm = 1.2692, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.527047
Epoch 90
Validation binary_cross_entropy = 0.521082
Epoch 91
Validation binary_cross_entropy = 0.528340
Epoch 92
Validation binary_cross_entropy = 0.536018
Epoch 93
Validation binary_cross_entropy = 0.511944
Epoch 94
Loss = 5.9464e-01, PNorm = 37.3654, GNorm = 1.2600, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.496789
Epoch 95
Validation binary_cross_entropy = 0.510665
Epoch 96
Validation binary_cross_entropy = 0.528542
Epoch 97
Validation binary_cross_entropy = 0.499588
Epoch 98
Validation binary_cross_entropy = 0.486394
Epoch 99
Loss = 6.0678e-01, PNorm = 37.4236, GNorm = 1.2421, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.486350
Epoch 100
Validation binary_cross_entropy = 0.484922
Epoch 101
Validation binary_cross_entropy = 0.500350
Epoch 102
Validation binary_cross_entropy = 0.514874
Epoch 103
Validation binary_cross_entropy = 0.526022
Epoch 104
Loss = 5.6226e-01, PNorm = 37.4785, GNorm = 1.2368, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.531233
Epoch 105
Validation binary_cross_entropy = 0.500402
Epoch 106
Validation binary_cross_entropy = 0.501331
Epoch 107
Validation binary_cross_entropy = 0.481192
Epoch 108
Validation binary_cross_entropy = 0.514146
Epoch 109
Loss = 6.5201e-01, PNorm = 37.5225, GNorm = 1.4298, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.538698
Epoch 110
Validation binary_cross_entropy = 0.538822
Epoch 111
Validation binary_cross_entropy = 0.525183
Epoch 112
Validation binary_cross_entropy = 0.519068
Epoch 113
Validation binary_cross_entropy = 0.509499
Epoch 114
Loss = 5.6066e-01, PNorm = 37.5591, GNorm = 0.9934, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.514563
Epoch 115
Validation binary_cross_entropy = 0.517844
Epoch 116
Validation binary_cross_entropy = 0.568252
Epoch 117
Validation binary_cross_entropy = 0.603229
Epoch 118
Validation binary_cross_entropy = 0.605294
Epoch 119
Loss = 5.9168e-01, PNorm = 37.5997, GNorm = 0.9295, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.597325
Epoch 120
Validation binary_cross_entropy = 0.580527
Epoch 121
Validation binary_cross_entropy = 0.537646
Epoch 122
Validation binary_cross_entropy = 0.529520
Epoch 123
Validation binary_cross_entropy = 0.499617
Epoch 124
Loss = 6.1756e-01, PNorm = 37.6499, GNorm = 1.2674, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.468506
Epoch 125
Validation binary_cross_entropy = 0.482410
Epoch 126
Validation binary_cross_entropy = 0.483494
Epoch 127
Validation binary_cross_entropy = 0.512490
Epoch 128
Validation binary_cross_entropy = 0.509673
Epoch 129
Loss = 5.9457e-01, PNorm = 37.7034, GNorm = 1.2814, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.504702
Epoch 130
Validation binary_cross_entropy = 0.488992
Epoch 131
Validation binary_cross_entropy = 0.519787
Epoch 132
Validation binary_cross_entropy = 0.540792
Epoch 133
Validation binary_cross_entropy = 0.535154
Epoch 134
Loss = 5.7994e-01, PNorm = 37.7507, GNorm = 1.0406, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.542011
Epoch 135
Validation binary_cross_entropy = 0.535152
Epoch 136
Validation binary_cross_entropy = 0.530121
Epoch 137
Validation binary_cross_entropy = 0.532345
Epoch 138
Validation binary_cross_entropy = 0.552127
Epoch 139
Loss = 5.7267e-01, PNorm = 37.7901, GNorm = 0.9951, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.553476
Epoch 140
Validation binary_cross_entropy = 0.550564
Epoch 141
Validation binary_cross_entropy = 0.528814
Epoch 142
Validation binary_cross_entropy = 0.537346
Epoch 143
Validation binary_cross_entropy = 0.531209
Epoch 144
Loss = 6.0097e-01, PNorm = 37.8265, GNorm = 1.0325, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.552678
Epoch 145
Validation binary_cross_entropy = 0.556449
Epoch 146
Validation binary_cross_entropy = 0.527463
Epoch 147
Validation binary_cross_entropy = 0.477963
Epoch 148
Validation binary_cross_entropy = 0.482429
Epoch 149
Loss = 5.8793e-01, PNorm = 37.8696, GNorm = 1.3981, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.513486
Epoch 150
Validation binary_cross_entropy = 0.538781
Epoch 151
Validation binary_cross_entropy = 0.529809
Epoch 152
Validation binary_cross_entropy = 0.545914
Epoch 153
Validation binary_cross_entropy = 0.541063
Epoch 154
Loss = 5.7192e-01, PNorm = 37.9128, GNorm = 0.9903, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.552363
Epoch 155
Validation binary_cross_entropy = 0.547552
Epoch 156
Validation binary_cross_entropy = 0.524667
Epoch 157
Validation binary_cross_entropy = 0.502712
Epoch 158
Validation binary_cross_entropy = 0.516139
Epoch 159
Loss = 5.9713e-01, PNorm = 37.9464, GNorm = 1.0079, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.529147
Epoch 160
Validation binary_cross_entropy = 0.530733
Epoch 161
Validation binary_cross_entropy = 0.533005
Epoch 162
Validation binary_cross_entropy = 0.538010
Epoch 163
Validation binary_cross_entropy = 0.545705
Epoch 164
Loss = 5.3368e-01, PNorm = 37.9808, GNorm = 1.2305, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.518689
Epoch 165
Validation binary_cross_entropy = 0.491133
Epoch 166
Validation binary_cross_entropy = 0.476907
Epoch 167
Validation binary_cross_entropy = 0.492259
Epoch 168
Validation binary_cross_entropy = 0.517742
Epoch 169
Loss = 5.8395e-01, PNorm = 38.0145, GNorm = 1.1827, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.539332
Epoch 170
Validation binary_cross_entropy = 0.514216
Epoch 171
Validation binary_cross_entropy = 0.493336
Epoch 172
Validation binary_cross_entropy = 0.498776
Epoch 173
Validation binary_cross_entropy = 0.517398
Epoch 174
Loss = 6.0943e-01, PNorm = 38.0529, GNorm = 1.0082, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.533765
Epoch 175
Validation binary_cross_entropy = 0.534397
Epoch 176
Validation binary_cross_entropy = 0.523492
Epoch 177
Validation binary_cross_entropy = 0.504715
Epoch 178
Validation binary_cross_entropy = 0.512308
Epoch 179
Loss = 6.0856e-01, PNorm = 38.0837, GNorm = 1.0948, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.526302
Epoch 180
Validation binary_cross_entropy = 0.549501
Epoch 181
Validation binary_cross_entropy = 0.570192
Epoch 182
Validation binary_cross_entropy = 0.579957
Epoch 183
Validation binary_cross_entropy = 0.568678
Epoch 184
Loss = 6.1395e-01, PNorm = 38.1179, GNorm = 1.0063, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.542249
Epoch 185
Validation binary_cross_entropy = 0.523403
Epoch 186
Validation binary_cross_entropy = 0.510666
Epoch 187
Validation binary_cross_entropy = 0.517810
Epoch 188
Validation binary_cross_entropy = 0.518007
Epoch 189
Loss = 5.9139e-01, PNorm = 38.1542, GNorm = 0.8286, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.526351
Epoch 190
Validation binary_cross_entropy = 0.522736
Epoch 191
Validation binary_cross_entropy = 0.529491
Epoch 192
Validation binary_cross_entropy = 0.530101
Epoch 193
Validation binary_cross_entropy = 0.554746
Epoch 194
Loss = 6.2151e-01, PNorm = 38.1942, GNorm = 0.8590, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.567194
Epoch 195
Validation binary_cross_entropy = 0.580708
Epoch 196
Validation binary_cross_entropy = 0.569204
Epoch 197
Validation binary_cross_entropy = 0.556639
Epoch 198
Validation binary_cross_entropy = 0.544023
Epoch 199
Loss = 5.6975e-01, PNorm = 38.2284, GNorm = 0.9508, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.543167
Epoch 200
Validation binary_cross_entropy = 0.542099
Epoch 201
Validation binary_cross_entropy = 0.541763
Epoch 202
Validation binary_cross_entropy = 0.547181
Epoch 203
Validation binary_cross_entropy = 0.550597
Epoch 204
Loss = 6.2081e-01, PNorm = 38.2570, GNorm = 0.8616, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.578113
Epoch 205
Validation binary_cross_entropy = 0.613034
Epoch 206
Validation binary_cross_entropy = 0.590006
Epoch 207
Validation binary_cross_entropy = 0.555442
Epoch 208
Validation binary_cross_entropy = 0.519440
Epoch 209
Loss = 6.1434e-01, PNorm = 38.2993, GNorm = 1.1555, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.508333
Epoch 210
Validation binary_cross_entropy = 0.525504
Epoch 211
Validation binary_cross_entropy = 0.522494
Epoch 212
Validation binary_cross_entropy = 0.517771
Epoch 213
Validation binary_cross_entropy = 0.537133
Epoch 214
Loss = 6.0406e-01, PNorm = 38.3361, GNorm = 0.9366, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.547082
Epoch 215
Validation binary_cross_entropy = 0.563107
Epoch 216
Validation binary_cross_entropy = 0.577903
Epoch 217
Validation binary_cross_entropy = 0.574340
Epoch 218
Validation binary_cross_entropy = 0.562854
Epoch 219
Loss = 6.3186e-01, PNorm = 38.3586, GNorm = 0.8832, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.563175
Epoch 220
Validation binary_cross_entropy = 0.562699
Epoch 221
Validation binary_cross_entropy = 0.566279
Epoch 222
Validation binary_cross_entropy = 0.570757
Epoch 223
Validation binary_cross_entropy = 0.580897
Epoch 224
Loss = 5.8720e-01, PNorm = 38.3974, GNorm = 0.7369, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.570964
Epoch 225
Validation binary_cross_entropy = 0.558165
Epoch 226
Validation binary_cross_entropy = 0.549365
Epoch 227
Validation binary_cross_entropy = 0.534683
Epoch 228
Validation binary_cross_entropy = 0.527726
Epoch 229
Loss = 5.6318e-01, PNorm = 38.4353, GNorm = 0.6516, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.530136
Epoch 230
Validation binary_cross_entropy = 0.536553
Epoch 231
Validation binary_cross_entropy = 0.546179
Epoch 232
Validation binary_cross_entropy = 0.566651
Epoch 233
Validation binary_cross_entropy = 0.613886
Epoch 234
Loss = 5.4945e-01, PNorm = 38.4650, GNorm = 1.0552, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.616522
Epoch 235
Validation binary_cross_entropy = 0.593254
Epoch 236
Validation binary_cross_entropy = 0.552548
Epoch 237
Validation binary_cross_entropy = 0.512396
Epoch 238
Validation binary_cross_entropy = 0.495310
Epoch 239
Loss = 6.0309e-01, PNorm = 38.5054, GNorm = 0.8910, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.509644
Epoch 240
Validation binary_cross_entropy = 0.524045
Epoch 241
Validation binary_cross_entropy = 0.541509
Epoch 242
Validation binary_cross_entropy = 0.562591
Epoch 243
Validation binary_cross_entropy = 0.550084
Epoch 244
Loss = 5.8045e-01, PNorm = 38.5384, GNorm = 0.9048, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.530614
Epoch 245
Validation binary_cross_entropy = 0.526807
Epoch 246
Validation binary_cross_entropy = 0.530223
Epoch 247
Validation binary_cross_entropy = 0.536177
Epoch 248
Validation binary_cross_entropy = 0.547294
Epoch 249
Loss = 6.1833e-01, PNorm = 38.5844, GNorm = 0.8162, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.563847
Epoch 250
Validation binary_cross_entropy = 0.570778
Epoch 251
Validation binary_cross_entropy = 0.567976
Epoch 252
Validation binary_cross_entropy = 0.566166
Epoch 253
Validation binary_cross_entropy = 0.566040
Epoch 254
Loss = 6.2309e-01, PNorm = 38.6212, GNorm = 0.9822, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.564398
Epoch 255
Validation binary_cross_entropy = 0.559081
Epoch 256
Validation binary_cross_entropy = 0.565698
Epoch 257
Validation binary_cross_entropy = 0.559940
Epoch 258
Validation binary_cross_entropy = 0.561520
Epoch 259
Loss = 5.7529e-01, PNorm = 38.6554, GNorm = 0.7376, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.561289
Epoch 260
Validation binary_cross_entropy = 0.560697
Epoch 261
Validation binary_cross_entropy = 0.562011
Epoch 262
Validation binary_cross_entropy = 0.578091
Epoch 263
Validation binary_cross_entropy = 0.591289
Epoch 264
Loss = 5.7062e-01, PNorm = 38.6877, GNorm = 0.8716, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.580990
Epoch 265
Validation binary_cross_entropy = 0.577148
Epoch 266
Validation binary_cross_entropy = 0.569943
Epoch 267
Validation binary_cross_entropy = 0.528683
Epoch 268
Validation binary_cross_entropy = 0.486923
Epoch 269
Loss = 5.9121e-01, PNorm = 38.7260, GNorm = 0.9258, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.483871
Epoch 270
Validation binary_cross_entropy = 0.505562
Epoch 271
Validation binary_cross_entropy = 0.544666
Epoch 272
Validation binary_cross_entropy = 0.573485
Epoch 273
Validation binary_cross_entropy = 0.586637
Epoch 274
Loss = 5.7542e-01, PNorm = 38.7639, GNorm = 0.6956, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.591891
Epoch 275
Validation binary_cross_entropy = 0.582078
Epoch 276
Validation binary_cross_entropy = 0.555981
Epoch 277
Validation binary_cross_entropy = 0.521881
Epoch 278
Validation binary_cross_entropy = 0.519498
Epoch 279
Loss = 5.5924e-01, PNorm = 38.7970, GNorm = 0.7997, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.530084
Epoch 280
Validation binary_cross_entropy = 0.545193
Epoch 281
Validation binary_cross_entropy = 0.553875
Epoch 282
Validation binary_cross_entropy = 0.565618
Epoch 283
Validation binary_cross_entropy = 0.574966
Epoch 284
Loss = 5.8042e-01, PNorm = 38.8390, GNorm = 0.6570, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.575512
Epoch 285
Validation binary_cross_entropy = 0.557505
Epoch 286
Validation binary_cross_entropy = 0.525856
Epoch 287
Validation binary_cross_entropy = 0.505243
Epoch 288
Validation binary_cross_entropy = 0.503516
Epoch 289
Loss = 5.9704e-01, PNorm = 38.8770, GNorm = 0.8458, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.508788
Epoch 290
Validation binary_cross_entropy = 0.527331
Epoch 291
Validation binary_cross_entropy = 0.534856
Epoch 292
Validation binary_cross_entropy = 0.528785
Epoch 293
Validation binary_cross_entropy = 0.530046
Epoch 294
Loss = 5.8800e-01, PNorm = 38.9052, GNorm = 1.0850, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.523739
Epoch 295
Validation binary_cross_entropy = 0.545999
Epoch 296
Validation binary_cross_entropy = 0.583593
Epoch 297
Validation binary_cross_entropy = 0.591127
Epoch 298
Validation binary_cross_entropy = 0.579995
Epoch 299
Loss = 5.6417e-01, PNorm = 38.9438, GNorm = 0.7305, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.560592
Model 0 best validation binary_cross_entropy = 0.292739 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.231028
Ensemble test binary_cross_entropy = 0.231028
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.334417
Epoch 1
Validation binary_cross_entropy = 0.297244
Epoch 2
Validation binary_cross_entropy = 0.337041
Epoch 3
Validation binary_cross_entropy = 1.098253
Epoch 4
Loss = 8.8136e-01, PNorm = 36.3723, GNorm = 9.7084, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.504395
Epoch 5
Validation binary_cross_entropy = 0.290507
Epoch 6
Validation binary_cross_entropy = 0.299713
Epoch 7
Validation binary_cross_entropy = 0.960085
Epoch 8
Validation binary_cross_entropy = 0.864312
Epoch 9
Loss = 6.2411e-01, PNorm = 36.4451, GNorm = 3.3801, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.330667
Epoch 10
Validation binary_cross_entropy = 0.297483
Epoch 11
Validation binary_cross_entropy = 0.448156
Epoch 12
Validation binary_cross_entropy = 0.786665
Epoch 13
Validation binary_cross_entropy = 0.469213
Epoch 14
Loss = 7.9122e-01, PNorm = 36.5053, GNorm = 4.2986, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.319159
Epoch 15
Validation binary_cross_entropy = 0.385154
Epoch 16
Validation binary_cross_entropy = 0.643726
Epoch 17
Validation binary_cross_entropy = 0.577117
Epoch 18
Validation binary_cross_entropy = 0.420985
Epoch 19
Loss = 6.4025e-01, PNorm = 36.5680, GNorm = 2.5241, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.424709
Epoch 20
Validation binary_cross_entropy = 0.510550
Epoch 21
Validation binary_cross_entropy = 0.529917
Epoch 22
Validation binary_cross_entropy = 0.460556
Epoch 23
Validation binary_cross_entropy = 0.394142
Epoch 24
Loss = 6.3494e-01, PNorm = 36.6204, GNorm = 1.7306, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.483901
Epoch 25
Validation binary_cross_entropy = 0.574015
Epoch 26
Validation binary_cross_entropy = 0.499471
Epoch 27
Validation binary_cross_entropy = 0.471192
Epoch 28
Validation binary_cross_entropy = 0.492505
Epoch 29
Loss = 6.7313e-01, PNorm = 36.6623, GNorm = 1.7985, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.573949
Epoch 30
Validation binary_cross_entropy = 0.597627
Epoch 31
Validation binary_cross_entropy = 0.565663
Epoch 32
Validation binary_cross_entropy = 0.492833
Epoch 33
Validation binary_cross_entropy = 0.439591
Epoch 34
Loss = 6.1438e-01, PNorm = 36.7007, GNorm = 2.0549, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.506208
Epoch 35
Validation binary_cross_entropy = 0.617446
Epoch 36
Validation binary_cross_entropy = 0.542959
Epoch 37
Validation binary_cross_entropy = 0.523338
Epoch 38
Validation binary_cross_entropy = 0.554998
Epoch 39
Loss = 6.5498e-01, PNorm = 36.7391, GNorm = 1.8805, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.532132
Epoch 40
Validation binary_cross_entropy = 0.481821
Epoch 41
Validation binary_cross_entropy = 0.509960
Epoch 42
Validation binary_cross_entropy = 0.548881
Epoch 43
Validation binary_cross_entropy = 0.596576
Epoch 44
Loss = 6.7338e-01, PNorm = 36.7835, GNorm = 1.8694, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.559071
Epoch 45
Validation binary_cross_entropy = 0.507532
Epoch 46
Validation binary_cross_entropy = 0.483681
Epoch 47
Validation binary_cross_entropy = 0.500592
Epoch 48
Validation binary_cross_entropy = 0.518789
Epoch 49
Loss = 5.9677e-01, PNorm = 36.8320, GNorm = 1.7893, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.488536
Epoch 50
Validation binary_cross_entropy = 0.508867
Epoch 51
Validation binary_cross_entropy = 0.510842
Epoch 52
Validation binary_cross_entropy = 0.500718
Epoch 53
Validation binary_cross_entropy = 0.521818
Epoch 54
Loss = 6.4333e-01, PNorm = 36.8822, GNorm = 1.8120, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.539390
Epoch 55
Validation binary_cross_entropy = 0.486195
Epoch 56
Validation binary_cross_entropy = 0.509115
Epoch 57
Validation binary_cross_entropy = 0.547018
Epoch 58
Validation binary_cross_entropy = 0.513888
Epoch 59
Loss = 5.8481e-01, PNorm = 36.9309, GNorm = 1.3052, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.505241
Epoch 60
Validation binary_cross_entropy = 0.497955
Epoch 61
Validation binary_cross_entropy = 0.542176
Epoch 62
Validation binary_cross_entropy = 0.542425
Epoch 63
Validation binary_cross_entropy = 0.453028
Epoch 64
Loss = 6.2832e-01, PNorm = 36.9777, GNorm = 1.4689, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.475162
Epoch 65
Validation binary_cross_entropy = 0.495816
Epoch 66
Validation binary_cross_entropy = 0.484312
Epoch 67
Validation binary_cross_entropy = 0.485467
Epoch 68
Validation binary_cross_entropy = 0.539760
Epoch 69
Loss = 6.0171e-01, PNorm = 37.0338, GNorm = 1.3854, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.573023
Epoch 70
Validation binary_cross_entropy = 0.540040
Epoch 71
Validation binary_cross_entropy = 0.531935
Epoch 72
Validation binary_cross_entropy = 0.502852
Epoch 73
Validation binary_cross_entropy = 0.484056
Epoch 74
Loss = 6.3276e-01, PNorm = 37.0901, GNorm = 1.4692, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.514070
Epoch 75
Validation binary_cross_entropy = 0.553754
Epoch 76
Validation binary_cross_entropy = 0.584689
Epoch 77
Validation binary_cross_entropy = 0.501214
Epoch 78
Validation binary_cross_entropy = 0.438530
Epoch 79
Loss = 6.1506e-01, PNorm = 37.1462, GNorm = 1.1266, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.453960
Epoch 80
Validation binary_cross_entropy = 0.502664
Epoch 81
Validation binary_cross_entropy = 0.570069
Epoch 82
Validation binary_cross_entropy = 0.541057
Epoch 83
Validation binary_cross_entropy = 0.510772
Epoch 84
Loss = 6.3969e-01, PNorm = 37.1962, GNorm = 1.5020, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.510872
Epoch 85
Validation binary_cross_entropy = 0.529352
Epoch 86
Validation binary_cross_entropy = 0.532455
Epoch 87
Validation binary_cross_entropy = 0.533527
Epoch 88
Validation binary_cross_entropy = 0.528947
Epoch 89
Loss = 6.3948e-01, PNorm = 37.2500, GNorm = 1.6831, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.528744
Epoch 90
Validation binary_cross_entropy = 0.545020
Epoch 91
Validation binary_cross_entropy = 0.575918
Epoch 92
Validation binary_cross_entropy = 0.568311
Epoch 93
Validation binary_cross_entropy = 0.535875
Epoch 94
Loss = 6.9774e-01, PNorm = 37.2855, GNorm = 1.2487, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.521400
Epoch 95
Validation binary_cross_entropy = 0.547999
Epoch 96
Validation binary_cross_entropy = 0.559460
Epoch 97
Validation binary_cross_entropy = 0.569061
Epoch 98
Validation binary_cross_entropy = 0.561395
Epoch 99
Loss = 5.7564e-01, PNorm = 37.3271, GNorm = 1.5331, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.518913
Epoch 100
Validation binary_cross_entropy = 0.524440
Epoch 101
Validation binary_cross_entropy = 0.539212
Epoch 102
Validation binary_cross_entropy = 0.538062
Epoch 103
Validation binary_cross_entropy = 0.543414
Epoch 104
Loss = 6.0465e-01, PNorm = 37.3615, GNorm = 1.1601, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.546373
Epoch 105
Validation binary_cross_entropy = 0.516574
Epoch 106
Validation binary_cross_entropy = 0.507116
Epoch 107
Validation binary_cross_entropy = 0.507306
Epoch 108
Validation binary_cross_entropy = 0.514162
Epoch 109
Loss = 5.7609e-01, PNorm = 37.3920, GNorm = 1.7892, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.529589
Epoch 110
Validation binary_cross_entropy = 0.505948
Epoch 111
Validation binary_cross_entropy = 0.495055
Epoch 112
Validation binary_cross_entropy = 0.490512
Epoch 113
Validation binary_cross_entropy = 0.522623
Epoch 114
Loss = 6.1098e-01, PNorm = 37.4286, GNorm = 1.0688, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.588006
Epoch 115
Validation binary_cross_entropy = 0.609174
Epoch 116
Validation binary_cross_entropy = 0.586110
Epoch 117
Validation binary_cross_entropy = 0.565909
Epoch 118
Validation binary_cross_entropy = 0.557737
Epoch 119
Loss = 5.8080e-01, PNorm = 37.4690, GNorm = 1.3336, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.544278
Epoch 120
Validation binary_cross_entropy = 0.511067
Epoch 121
Validation binary_cross_entropy = 0.513931
Epoch 122
Validation binary_cross_entropy = 0.542112
Epoch 123
Validation binary_cross_entropy = 0.579127
Epoch 124
Loss = 5.7427e-01, PNorm = 37.5097, GNorm = 1.1860, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.578292
Epoch 125
Validation binary_cross_entropy = 0.546907
Epoch 126
Validation binary_cross_entropy = 0.497150
Epoch 127
Validation binary_cross_entropy = 0.464610
Epoch 128
Validation binary_cross_entropy = 0.456690
Epoch 129
Loss = 6.3321e-01, PNorm = 37.5546, GNorm = 0.9636, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.499058
Epoch 130
Validation binary_cross_entropy = 0.557721
Epoch 131
Validation binary_cross_entropy = 0.593087
Epoch 132
Validation binary_cross_entropy = 0.585041
Epoch 133
Validation binary_cross_entropy = 0.566386
Epoch 134
Loss = 5.8169e-01, PNorm = 37.5979, GNorm = 0.9954, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.555879
Epoch 135
Validation binary_cross_entropy = 0.527103
Epoch 136
Validation binary_cross_entropy = 0.495761
Epoch 137
Validation binary_cross_entropy = 0.501321
Epoch 138
Validation binary_cross_entropy = 0.536890
Epoch 139
Loss = 5.7087e-01, PNorm = 37.6360, GNorm = 1.0484, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.538515
Epoch 140
Validation binary_cross_entropy = 0.531247
Epoch 141
Validation binary_cross_entropy = 0.548317
Epoch 142
Validation binary_cross_entropy = 0.556726
Epoch 143
Validation binary_cross_entropy = 0.557809
Epoch 144
Loss = 6.3531e-01, PNorm = 37.6793, GNorm = 0.9458, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.581093
Epoch 145
Validation binary_cross_entropy = 0.579843
Epoch 146
Validation binary_cross_entropy = 0.605933
Epoch 147
Validation binary_cross_entropy = 0.590244
Epoch 148
Validation binary_cross_entropy = 0.543207
Epoch 149
Loss = 6.0466e-01, PNorm = 37.7149, GNorm = 1.1868, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.530580
Epoch 150
Validation binary_cross_entropy = 0.514270
Epoch 151
Validation binary_cross_entropy = 0.499808
Epoch 152
Validation binary_cross_entropy = 0.516970
Epoch 153
Validation binary_cross_entropy = 0.553274
Epoch 154
Loss = 6.0795e-01, PNorm = 37.7535, GNorm = 0.9877, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.591373
Epoch 155
Validation binary_cross_entropy = 0.621065
Epoch 156
Validation binary_cross_entropy = 0.641296
Epoch 157
Validation binary_cross_entropy = 0.584800
Epoch 158
Validation binary_cross_entropy = 0.528468
Epoch 159
Loss = 6.0951e-01, PNorm = 37.7893, GNorm = 1.3427, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.499598
Epoch 160
Validation binary_cross_entropy = 0.552988
Epoch 161
Validation binary_cross_entropy = 0.625907
Epoch 162
Validation binary_cross_entropy = 0.648767
Epoch 163
Validation binary_cross_entropy = 0.613273
Epoch 164
Loss = 6.0573e-01, PNorm = 37.8213, GNorm = 1.0922, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.580371
Epoch 165
Validation binary_cross_entropy = 0.582166
Epoch 166
Validation binary_cross_entropy = 0.609087
Epoch 167
Validation binary_cross_entropy = 0.596066
Epoch 168
Validation binary_cross_entropy = 0.619777
Epoch 169
Loss = 5.8545e-01, PNorm = 37.8584, GNorm = 0.9611, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.611471
Epoch 170
Validation binary_cross_entropy = 0.583953
Epoch 171
Validation binary_cross_entropy = 0.560177
Epoch 172
Validation binary_cross_entropy = 0.565962
Epoch 173
Validation binary_cross_entropy = 0.580685
Epoch 174
Loss = 6.1749e-01, PNorm = 37.9036, GNorm = 0.9991, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.573089
Epoch 175
Validation binary_cross_entropy = 0.570597
Epoch 176
Validation binary_cross_entropy = 0.625965
Epoch 177
Validation binary_cross_entropy = 0.638743
Epoch 178
Validation binary_cross_entropy = 0.611358
Epoch 179
Loss = 5.8293e-01, PNorm = 37.9470, GNorm = 1.1505, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.562078
Epoch 180
Validation binary_cross_entropy = 0.518894
Epoch 181
Validation binary_cross_entropy = 0.495514
Epoch 182
Validation binary_cross_entropy = 0.494061
Epoch 183
Validation binary_cross_entropy = 0.510672
Epoch 184
Loss = 5.9061e-01, PNorm = 37.9912, GNorm = 1.0233, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.551612
Epoch 185
Validation binary_cross_entropy = 0.562483
Epoch 186
Validation binary_cross_entropy = 0.569379
Epoch 187
Validation binary_cross_entropy = 0.542655
Epoch 188
Validation binary_cross_entropy = 0.511251
Epoch 189
Loss = 6.1055e-01, PNorm = 38.0409, GNorm = 0.9134, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.508833
Epoch 190
Validation binary_cross_entropy = 0.516508
Epoch 191
Validation binary_cross_entropy = 0.540496
Epoch 192
Validation binary_cross_entropy = 0.572472
Epoch 193
Validation binary_cross_entropy = 0.577349
Epoch 194
Loss = 6.2200e-01, PNorm = 38.0747, GNorm = 1.2072, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.554033
Epoch 195
Validation binary_cross_entropy = 0.544828
Epoch 196
Validation binary_cross_entropy = 0.540461
Epoch 197
Validation binary_cross_entropy = 0.526349
Epoch 198
Validation binary_cross_entropy = 0.563073
Epoch 199
Loss = 6.4183e-01, PNorm = 38.0988, GNorm = 1.0787, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.549400
Epoch 200
Validation binary_cross_entropy = 0.524311
Epoch 201
Validation binary_cross_entropy = 0.533497
Epoch 202
Validation binary_cross_entropy = 0.551581
Epoch 203
Validation binary_cross_entropy = 0.561436
Epoch 204
Loss = 5.8247e-01, PNorm = 38.1171, GNorm = 0.7937, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.563956
Epoch 205
Validation binary_cross_entropy = 0.569281
Epoch 206
Validation binary_cross_entropy = 0.575926
Epoch 207
Validation binary_cross_entropy = 0.585339
Epoch 208
Validation binary_cross_entropy = 0.577244
Epoch 209
Loss = 5.7487e-01, PNorm = 38.1570, GNorm = 0.7003, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.571775
Epoch 210
Validation binary_cross_entropy = 0.539501
Epoch 211
Validation binary_cross_entropy = 0.507771
Epoch 212
Validation binary_cross_entropy = 0.480016
Epoch 213
Validation binary_cross_entropy = 0.483992
Epoch 214
Loss = 5.7282e-01, PNorm = 38.1993, GNorm = 1.0883, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.519134
Epoch 215
Validation binary_cross_entropy = 0.531794
Epoch 216
Validation binary_cross_entropy = 0.562788
Epoch 217
Validation binary_cross_entropy = 0.601338
Epoch 218
Validation binary_cross_entropy = 0.614113
Epoch 219
Loss = 6.0775e-01, PNorm = 38.2391, GNorm = 0.6982, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.617077
Epoch 220
Validation binary_cross_entropy = 0.600595
Epoch 221
Validation binary_cross_entropy = 0.572541
Epoch 222
Validation binary_cross_entropy = 0.540751
Epoch 223
Validation binary_cross_entropy = 0.514159
Epoch 224
Loss = 6.1710e-01, PNorm = 38.2877, GNorm = 0.7735, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.506730
Epoch 225
Validation binary_cross_entropy = 0.531502
Epoch 226
Validation binary_cross_entropy = 0.569166
Epoch 227
Validation binary_cross_entropy = 0.589854
Epoch 228
Validation binary_cross_entropy = 0.592257
Epoch 229
Loss = 5.8019e-01, PNorm = 38.3343, GNorm = 0.7216, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.584228
Epoch 230
Validation binary_cross_entropy = 0.571662
Epoch 231
Validation binary_cross_entropy = 0.551905
Epoch 232
Validation binary_cross_entropy = 0.547201
Epoch 233
Validation binary_cross_entropy = 0.543195
Epoch 234
Loss = 5.9313e-01, PNorm = 38.3736, GNorm = 0.7396, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.548515
Epoch 235
Validation binary_cross_entropy = 0.570658
Epoch 236
Validation binary_cross_entropy = 0.578490
Epoch 237
Validation binary_cross_entropy = 0.585384
Epoch 238
Validation binary_cross_entropy = 0.594028
Epoch 239
Loss = 5.7649e-01, PNorm = 38.4090, GNorm = 0.6360, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.597727
Epoch 240
Validation binary_cross_entropy = 0.589542
Epoch 241
Validation binary_cross_entropy = 0.579363
Epoch 242
Validation binary_cross_entropy = 0.566039
Epoch 243
Validation binary_cross_entropy = 0.558784
Epoch 244
Loss = 5.7831e-01, PNorm = 38.4448, GNorm = 0.9291, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.549340
Epoch 245
Validation binary_cross_entropy = 0.540778
Epoch 246
Validation binary_cross_entropy = 0.536551
Epoch 247
Validation binary_cross_entropy = 0.548934
Epoch 248
Validation binary_cross_entropy = 0.564154
Epoch 249
Loss = 5.2178e-01, PNorm = 38.4744, GNorm = 0.6602, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.560349
Epoch 250
Validation binary_cross_entropy = 0.549019
Epoch 251
Validation binary_cross_entropy = 0.536976
Epoch 252
Validation binary_cross_entropy = 0.537784
Epoch 253
Validation binary_cross_entropy = 0.545730
Epoch 254
Loss = 5.6214e-01, PNorm = 38.5018, GNorm = 0.7648, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.554201
Epoch 255
Validation binary_cross_entropy = 0.553373
Epoch 256
Validation binary_cross_entropy = 0.553791
Epoch 257
Validation binary_cross_entropy = 0.550412
Epoch 258
Validation binary_cross_entropy = 0.558983
Epoch 259
Loss = 5.9359e-01, PNorm = 38.5305, GNorm = 0.6327, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.570883
Epoch 260
Validation binary_cross_entropy = 0.587156
Epoch 261
Validation binary_cross_entropy = 0.602090
Epoch 262
Validation binary_cross_entropy = 0.610926
Epoch 263
Validation binary_cross_entropy = 0.612010
Epoch 264
Loss = 5.9356e-01, PNorm = 38.5596, GNorm = 0.7797, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.587164
Epoch 265
Validation binary_cross_entropy = 0.566433
Epoch 266
Validation binary_cross_entropy = 0.551737
Epoch 267
Validation binary_cross_entropy = 0.546145
Epoch 268
Validation binary_cross_entropy = 0.543850
Epoch 269
Loss = 6.3163e-01, PNorm = 38.5886, GNorm = 0.8325, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.546517
Epoch 270
Validation binary_cross_entropy = 0.555464
Epoch 271
Validation binary_cross_entropy = 0.556964
Epoch 272
Validation binary_cross_entropy = 0.560576
Epoch 273
Validation binary_cross_entropy = 0.547554
Epoch 274
Loss = 5.7095e-01, PNorm = 38.6142, GNorm = 1.5392, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.556992
Epoch 275
Validation binary_cross_entropy = 0.603061
Epoch 276
Validation binary_cross_entropy = 0.611998
Epoch 277
Validation binary_cross_entropy = 0.609787
Epoch 278
Validation binary_cross_entropy = 0.599058
Epoch 279
Loss = 5.7398e-01, PNorm = 38.6488, GNorm = 0.8064, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.567174
Epoch 280
Validation binary_cross_entropy = 0.541996
Epoch 281
Validation binary_cross_entropy = 0.530773
Epoch 282
Validation binary_cross_entropy = 0.541057
Epoch 283
Validation binary_cross_entropy = 0.572828
Epoch 284
Loss = 6.1000e-01, PNorm = 38.6983, GNorm = 0.9121, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.597204
Epoch 285
Validation binary_cross_entropy = 0.612293
Epoch 286
Validation binary_cross_entropy = 0.622101
Epoch 287
Validation binary_cross_entropy = 0.623830
Epoch 288
Validation binary_cross_entropy = 0.606789
Epoch 289
Loss = 5.8412e-01, PNorm = 38.7389, GNorm = 0.7282, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.590447
Epoch 290
Validation binary_cross_entropy = 0.584031
Epoch 291
Validation binary_cross_entropy = 0.581471
Epoch 292
Validation binary_cross_entropy = 0.599325
Epoch 293
Validation binary_cross_entropy = 0.607006
Epoch 294
Loss = 6.3825e-01, PNorm = 38.7836, GNorm = 0.8161, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.622397
Epoch 295
Validation binary_cross_entropy = 0.629402
Epoch 296
Validation binary_cross_entropy = 0.639778
Epoch 297
Validation binary_cross_entropy = 0.640107
Epoch 298
Validation binary_cross_entropy = 0.628456
Epoch 299
Loss = 5.5930e-01, PNorm = 38.8286, GNorm = 0.7210, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.617925
Model 0 best validation binary_cross_entropy = 0.290507 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.233865
Ensemble test binary_cross_entropy = 0.233865
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.350408
Epoch 1
Validation binary_cross_entropy = 0.293747
Epoch 2
Validation binary_cross_entropy = 0.401075
Epoch 3
Validation binary_cross_entropy = 0.796910
Epoch 4
Loss = 7.6120e-01, PNorm = 36.3715, GNorm = 3.9978, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.478019
Epoch 5
Validation binary_cross_entropy = 0.305061
Epoch 6
Validation binary_cross_entropy = 0.432957
Epoch 7
Validation binary_cross_entropy = 0.841690
Epoch 8
Validation binary_cross_entropy = 0.384091
Epoch 9
Loss = 6.7288e-01, PNorm = 36.4344, GNorm = 3.8324, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.348769
Epoch 10
Validation binary_cross_entropy = 0.636569
Epoch 11
Validation binary_cross_entropy = 0.524645
Epoch 12
Validation binary_cross_entropy = 0.332099
Epoch 13
Validation binary_cross_entropy = 0.354376
Epoch 14
Loss = 8.3550e-01, PNorm = 36.5097, GNorm = 2.8950, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.630790
Epoch 15
Validation binary_cross_entropy = 0.553486
Epoch 16
Validation binary_cross_entropy = 0.324279
Epoch 17
Validation binary_cross_entropy = 0.369667
Epoch 18
Validation binary_cross_entropy = 0.702454
Epoch 19
Loss = 7.3374e-01, PNorm = 36.5767, GNorm = 3.5607, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.746980
Epoch 20
Validation binary_cross_entropy = 0.453321
Epoch 21
Validation binary_cross_entropy = 0.364162
Epoch 22
Validation binary_cross_entropy = 0.491024
Epoch 23
Validation binary_cross_entropy = 0.681178
Epoch 24
Loss = 6.0994e-01, PNorm = 36.6367, GNorm = 2.3807, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.637019
Epoch 25
Validation binary_cross_entropy = 0.499553
Epoch 26
Validation binary_cross_entropy = 0.453327
Epoch 27
Validation binary_cross_entropy = 0.479003
Epoch 28
Validation binary_cross_entropy = 0.521598
Epoch 29
Loss = 6.5342e-01, PNorm = 36.6887, GNorm = 1.8526, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.511685
Epoch 30
Validation binary_cross_entropy = 0.485006
Epoch 31
Validation binary_cross_entropy = 0.492953
Epoch 32
Validation binary_cross_entropy = 0.657910
Epoch 33
Validation binary_cross_entropy = 0.591201
Epoch 34
Loss = 6.6955e-01, PNorm = 36.7371, GNorm = 2.0959, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.446615
Epoch 35
Validation binary_cross_entropy = 0.466868
Epoch 36
Validation binary_cross_entropy = 0.487447
Epoch 37
Validation binary_cross_entropy = 0.517814
Epoch 38
Validation binary_cross_entropy = 0.481834
Epoch 39
Loss = 6.2745e-01, PNorm = 36.7875, GNorm = 2.6293, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.531461
Epoch 40
Validation binary_cross_entropy = 0.579166
Epoch 41
Validation binary_cross_entropy = 0.542279
Epoch 42
Validation binary_cross_entropy = 0.509342
Epoch 43
Validation binary_cross_entropy = 0.498924
Epoch 44
Loss = 5.9478e-01, PNorm = 36.8397, GNorm = 2.2861, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.566700
Epoch 45
Validation binary_cross_entropy = 0.622279
Epoch 46
Validation binary_cross_entropy = 0.564497
Epoch 47
Validation binary_cross_entropy = 0.480664
Epoch 48
Validation binary_cross_entropy = 0.543446
Epoch 49
Loss = 6.1640e-01, PNorm = 36.8912, GNorm = 1.7088, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.561117
Epoch 50
Validation binary_cross_entropy = 0.614272
Epoch 51
Validation binary_cross_entropy = 0.660081
Epoch 52
Validation binary_cross_entropy = 0.563672
Epoch 53
Validation binary_cross_entropy = 0.484286
Epoch 54
Loss = 6.2034e-01, PNorm = 36.9430, GNorm = 1.9538, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.521974
Epoch 55
Validation binary_cross_entropy = 0.614835
Epoch 56
Validation binary_cross_entropy = 0.692854
Epoch 57
Validation binary_cross_entropy = 0.659872
Epoch 58
Validation binary_cross_entropy = 0.506608
Epoch 59
Loss = 5.5799e-01, PNorm = 37.0011, GNorm = 1.7109, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.448811
Epoch 60
Validation binary_cross_entropy = 0.554546
Epoch 61
Validation binary_cross_entropy = 0.688640
Epoch 62
Validation binary_cross_entropy = 0.623156
Epoch 63
Validation binary_cross_entropy = 0.506814
Epoch 64
Loss = 5.9552e-01, PNorm = 37.0537, GNorm = 1.8732, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.484972
Epoch 65
Validation binary_cross_entropy = 0.564325
Epoch 66
Validation binary_cross_entropy = 0.630228
Epoch 67
Validation binary_cross_entropy = 0.623871
Epoch 68
Validation binary_cross_entropy = 0.622105
Epoch 69
Loss = 5.5183e-01, PNorm = 37.1001, GNorm = 1.7979, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.600626
Epoch 70
Validation binary_cross_entropy = 0.548728
Epoch 71
Validation binary_cross_entropy = 0.491000
Epoch 72
Validation binary_cross_entropy = 0.524453
Epoch 73
Validation binary_cross_entropy = 0.568454
Epoch 74
Loss = 5.8516e-01, PNorm = 37.1580, GNorm = 1.8391, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.520819
Epoch 75
Validation binary_cross_entropy = 0.496801
Epoch 76
Validation binary_cross_entropy = 0.517497
Epoch 77
Validation binary_cross_entropy = 0.504827
Epoch 78
Validation binary_cross_entropy = 0.509859
Epoch 79
Loss = 5.6483e-01, PNorm = 37.2013, GNorm = 1.5041, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.486088
Epoch 80
Validation binary_cross_entropy = 0.500531
Epoch 81
Validation binary_cross_entropy = 0.545997
Epoch 82
Validation binary_cross_entropy = 0.595092
Epoch 83
Validation binary_cross_entropy = 0.647283
Epoch 84
Loss = 6.1225e-01, PNorm = 37.2497, GNorm = 1.4982, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.594333
Epoch 85
Validation binary_cross_entropy = 0.516449
Epoch 86
Validation binary_cross_entropy = 0.467990
Epoch 87
Validation binary_cross_entropy = 0.497556
Epoch 88
Validation binary_cross_entropy = 0.575725
Epoch 89
Loss = 6.0009e-01, PNorm = 37.3111, GNorm = 1.5719, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.602420
Epoch 90
Validation binary_cross_entropy = 0.586313
Epoch 91
Validation binary_cross_entropy = 0.579701
Epoch 92
Validation binary_cross_entropy = 0.541009
Epoch 93
Validation binary_cross_entropy = 0.536374
Epoch 94
Loss = 6.2314e-01, PNorm = 37.3572, GNorm = 0.9558, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.551157
Epoch 95
Validation binary_cross_entropy = 0.567408
Epoch 96
Validation binary_cross_entropy = 0.564330
Epoch 97
Validation binary_cross_entropy = 0.551079
Epoch 98
Validation binary_cross_entropy = 0.552538
Epoch 99
Loss = 6.4241e-01, PNorm = 37.4060, GNorm = 1.5025, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.534663
Epoch 100
Validation binary_cross_entropy = 0.504557
Epoch 101
Validation binary_cross_entropy = 0.489896
Epoch 102
Validation binary_cross_entropy = 0.512458
Epoch 103
Validation binary_cross_entropy = 0.512920
Epoch 104
Loss = 5.9111e-01, PNorm = 37.4624, GNorm = 1.1265, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.503757
Epoch 105
Validation binary_cross_entropy = 0.527052
Epoch 106
Validation binary_cross_entropy = 0.561082
Epoch 107
Validation binary_cross_entropy = 0.588463
Epoch 108
Validation binary_cross_entropy = 0.526835
Epoch 109
Loss = 5.9415e-01, PNorm = 37.5058, GNorm = 1.2810, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.452532
Epoch 110
Validation binary_cross_entropy = 0.453545
Epoch 111
Validation binary_cross_entropy = 0.527790
Epoch 112
Validation binary_cross_entropy = 0.530872
Epoch 113
Validation binary_cross_entropy = 0.491211
Epoch 114
Loss = 6.1331e-01, PNorm = 37.5463, GNorm = 1.2863, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.480692
Epoch 115
Validation binary_cross_entropy = 0.519276
Epoch 116
Validation binary_cross_entropy = 0.546675
Epoch 117
Validation binary_cross_entropy = 0.516266
Epoch 118
Validation binary_cross_entropy = 0.514612
Epoch 119
Loss = 5.6895e-01, PNorm = 37.5829, GNorm = 1.2406, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.495090
Epoch 120
Validation binary_cross_entropy = 0.491064
Epoch 121
Validation binary_cross_entropy = 0.503839
Epoch 122
Validation binary_cross_entropy = 0.496218
Epoch 123
Validation binary_cross_entropy = 0.493564
Epoch 124
Loss = 5.8821e-01, PNorm = 37.6126, GNorm = 1.2476, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.476734
Epoch 125
Validation binary_cross_entropy = 0.473647
Epoch 126
Validation binary_cross_entropy = 0.485028
Epoch 127
Validation binary_cross_entropy = 0.479093
Epoch 128
Validation binary_cross_entropy = 0.456288
Epoch 129
Loss = 6.0022e-01, PNorm = 37.6426, GNorm = 1.3371, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.490876
Epoch 130
Validation binary_cross_entropy = 0.548895
Epoch 131
Validation binary_cross_entropy = 0.574813
Epoch 132
Validation binary_cross_entropy = 0.590586
Epoch 133
Validation binary_cross_entropy = 0.551404
Epoch 134
Loss = 5.6990e-01, PNorm = 37.6703, GNorm = 1.0751, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.512480
Epoch 135
Validation binary_cross_entropy = 0.526621
Epoch 136
Validation binary_cross_entropy = 0.531426
Epoch 137
Validation binary_cross_entropy = 0.547109
Epoch 138
Validation binary_cross_entropy = 0.530395
Epoch 139
Loss = 5.9869e-01, PNorm = 37.7021, GNorm = 1.2971, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.536485
Epoch 140
Validation binary_cross_entropy = 0.567188
Epoch 141
Validation binary_cross_entropy = 0.576642
Epoch 142
Validation binary_cross_entropy = 0.537481
Epoch 143
Validation binary_cross_entropy = 0.503686
Epoch 144
Loss = 6.0551e-01, PNorm = 37.7311, GNorm = 1.2075, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.494124
Epoch 145
Validation binary_cross_entropy = 0.511519
Epoch 146
Validation binary_cross_entropy = 0.552453
Epoch 147
Validation binary_cross_entropy = 0.561201
Epoch 148
Validation binary_cross_entropy = 0.541689
Epoch 149
Loss = 5.9834e-01, PNorm = 37.7713, GNorm = 1.3680, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.521429
Epoch 150
Validation binary_cross_entropy = 0.510433
Epoch 151
Validation binary_cross_entropy = 0.480331
Epoch 152
Validation binary_cross_entropy = 0.479679
Epoch 153
Validation binary_cross_entropy = 0.483117
Epoch 154
Loss = 6.1699e-01, PNorm = 37.8109, GNorm = 1.1519, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.519538
Epoch 155
Validation binary_cross_entropy = 0.525510
Epoch 156
Validation binary_cross_entropy = 0.532958
Epoch 157
Validation binary_cross_entropy = 0.549056
Epoch 158
Validation binary_cross_entropy = 0.552714
Epoch 159
Loss = 5.7730e-01, PNorm = 37.8418, GNorm = 1.0983, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.562742
Epoch 160
Validation binary_cross_entropy = 0.570083
Epoch 161
Validation binary_cross_entropy = 0.560485
Epoch 162
Validation binary_cross_entropy = 0.593586
Epoch 163
Validation binary_cross_entropy = 0.610212
Epoch 164
Loss = 5.9442e-01, PNorm = 37.8792, GNorm = 0.9214, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.644517
Epoch 165
Validation binary_cross_entropy = 0.652868
Epoch 166
Validation binary_cross_entropy = 0.638866
Epoch 167
Validation binary_cross_entropy = 0.593018
Epoch 168
Validation binary_cross_entropy = 0.537927
Epoch 169
Loss = 5.8390e-01, PNorm = 37.9180, GNorm = 0.9224, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.519515
Epoch 170
Validation binary_cross_entropy = 0.517541
Epoch 171
Validation binary_cross_entropy = 0.555155
Epoch 172
Validation binary_cross_entropy = 0.612051
Epoch 173
Validation binary_cross_entropy = 0.626917
Epoch 174
Loss = 6.1067e-01, PNorm = 37.9626, GNorm = 1.2027, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.599585
Epoch 175
Validation binary_cross_entropy = 0.528584
Epoch 176
Validation binary_cross_entropy = 0.452179
Epoch 177
Validation binary_cross_entropy = 0.463570
Epoch 178
Validation binary_cross_entropy = 0.511053
Epoch 179
Loss = 5.9951e-01, PNorm = 38.0132, GNorm = 1.1132, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.556945
Epoch 180
Validation binary_cross_entropy = 0.577703
Epoch 181
Validation binary_cross_entropy = 0.595471
Epoch 182
Validation binary_cross_entropy = 0.600329
Epoch 183
Validation binary_cross_entropy = 0.594705
Epoch 184
Loss = 5.6645e-01, PNorm = 38.0539, GNorm = 0.8452, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.591982
Epoch 185
Validation binary_cross_entropy = 0.575723
Epoch 186
Validation binary_cross_entropy = 0.549611
Epoch 187
Validation binary_cross_entropy = 0.547603
Epoch 188
Validation binary_cross_entropy = 0.570933
Epoch 189
Loss = 5.8377e-01, PNorm = 38.0949, GNorm = 1.4481, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.593183
Epoch 190
Validation binary_cross_entropy = 0.587121
Epoch 191
Validation binary_cross_entropy = 0.575934
Epoch 192
Validation binary_cross_entropy = 0.563171
Epoch 193
Validation binary_cross_entropy = 0.548055
Epoch 194
Loss = 6.0533e-01, PNorm = 38.1285, GNorm = 1.6328, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.525993
Epoch 195
Validation binary_cross_entropy = 0.538147
Epoch 196
Validation binary_cross_entropy = 0.574838
Epoch 197
Validation binary_cross_entropy = 0.599261
Epoch 198
Validation binary_cross_entropy = 0.601233
Epoch 199
Loss = 5.6660e-01, PNorm = 38.1749, GNorm = 0.8397, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.584261
Epoch 200
Validation binary_cross_entropy = 0.555845
Epoch 201
Validation binary_cross_entropy = 0.540440
Epoch 202
Validation binary_cross_entropy = 0.526984
Epoch 203
Validation binary_cross_entropy = 0.512794
Epoch 204
Loss = 6.3269e-01, PNorm = 38.2085, GNorm = 0.8052, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.532384
Epoch 205
Validation binary_cross_entropy = 0.550542
Epoch 206
Validation binary_cross_entropy = 0.567010
Epoch 207
Validation binary_cross_entropy = 0.574374
Epoch 208
Validation binary_cross_entropy = 0.569969
Epoch 209
Loss = 5.5059e-01, PNorm = 38.2394, GNorm = 0.8827, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.563803
Epoch 210
Validation binary_cross_entropy = 0.580998
Epoch 211
Validation binary_cross_entropy = 0.582452
Epoch 212
Validation binary_cross_entropy = 0.603582
Epoch 213
Validation binary_cross_entropy = 0.616936
Epoch 214
Loss = 5.8445e-01, PNorm = 38.2778, GNorm = 0.8249, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.618706
Epoch 215
Validation binary_cross_entropy = 0.613338
Epoch 216
Validation binary_cross_entropy = 0.608161
Epoch 217
Validation binary_cross_entropy = 0.605104
Epoch 218
Validation binary_cross_entropy = 0.609351
Epoch 219
Loss = 5.9003e-01, PNorm = 38.3118, GNorm = 0.7922, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.610705
Epoch 220
Validation binary_cross_entropy = 0.606166
Epoch 221
Validation binary_cross_entropy = 0.601936
Epoch 222
Validation binary_cross_entropy = 0.601836
Epoch 223
Validation binary_cross_entropy = 0.601394
Epoch 224
Loss = 5.6897e-01, PNorm = 38.3503, GNorm = 0.8360, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.600074
Epoch 225
Validation binary_cross_entropy = 0.594292
Epoch 226
Validation binary_cross_entropy = 0.589818
Epoch 227
Validation binary_cross_entropy = 0.579247
Epoch 228
Validation binary_cross_entropy = 0.575567
Epoch 229
Loss = 5.6978e-01, PNorm = 38.3873, GNorm = 0.8838, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.567344
Epoch 230
Validation binary_cross_entropy = 0.567003
Epoch 231
Validation binary_cross_entropy = 0.574630
Epoch 232
Validation binary_cross_entropy = 0.582432
Epoch 233
Validation binary_cross_entropy = 0.588902
Epoch 234
Loss = 5.9773e-01, PNorm = 38.4278, GNorm = 0.6361, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.601924
Epoch 235
Validation binary_cross_entropy = 0.603236
Epoch 236
Validation binary_cross_entropy = 0.596387
Epoch 237
Validation binary_cross_entropy = 0.581380
Epoch 238
Validation binary_cross_entropy = 0.578639
Epoch 239
Loss = 5.6615e-01, PNorm = 38.4651, GNorm = 1.3460, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.575600
Epoch 240
Validation binary_cross_entropy = 0.568048
Epoch 241
Validation binary_cross_entropy = 0.545875
Epoch 242
Validation binary_cross_entropy = 0.523817
Epoch 243
Validation binary_cross_entropy = 0.514359
Epoch 244
Loss = 6.1746e-01, PNorm = 38.5138, GNorm = 1.2058, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.511573
Epoch 245
Validation binary_cross_entropy = 0.525186
Epoch 246
Validation binary_cross_entropy = 0.550103
Epoch 247
Validation binary_cross_entropy = 0.578403
Epoch 248
Validation binary_cross_entropy = 0.591461
Epoch 249
Loss = 6.0249e-01, PNorm = 38.5571, GNorm = 0.8780, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.593724
Epoch 250
Validation binary_cross_entropy = 0.578824
Epoch 251
Validation binary_cross_entropy = 0.556683
Epoch 252
Validation binary_cross_entropy = 0.535191
Epoch 253
Validation binary_cross_entropy = 0.522513
Epoch 254
Loss = 5.7778e-01, PNorm = 38.5984, GNorm = 1.0659, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.512294
Epoch 255
Validation binary_cross_entropy = 0.511920
Epoch 256
Validation binary_cross_entropy = 0.528589
Epoch 257
Validation binary_cross_entropy = 0.547617
Epoch 258
Validation binary_cross_entropy = 0.562558
Epoch 259
Loss = 5.7113e-01, PNorm = 38.6337, GNorm = 0.7024, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.578288
Epoch 260
Validation binary_cross_entropy = 0.580758
Epoch 261
Validation binary_cross_entropy = 0.568328
Epoch 262
Validation binary_cross_entropy = 0.562313
Epoch 263
Validation binary_cross_entropy = 0.555993
Epoch 264
Loss = 5.8024e-01, PNorm = 38.6746, GNorm = 0.6157, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.554025
Epoch 265
Validation binary_cross_entropy = 0.548866
Epoch 266
Validation binary_cross_entropy = 0.551206
Epoch 267
Validation binary_cross_entropy = 0.555902
Epoch 268
Validation binary_cross_entropy = 0.559005
Epoch 269
Loss = 5.6753e-01, PNorm = 38.7246, GNorm = 0.7656, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.561228
Epoch 270
Validation binary_cross_entropy = 0.559503
Epoch 271
Validation binary_cross_entropy = 0.566426
Epoch 272
Validation binary_cross_entropy = 0.558194
Epoch 273
Validation binary_cross_entropy = 0.553195
Epoch 274
Loss = 6.0016e-01, PNorm = 38.7615, GNorm = 0.6391, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.550570
Epoch 275
Validation binary_cross_entropy = 0.542503
Epoch 276
Validation binary_cross_entropy = 0.535578
Epoch 277
Validation binary_cross_entropy = 0.533473
Epoch 278
Validation binary_cross_entropy = 0.533951
Epoch 279
Loss = 5.9039e-01, PNorm = 38.7942, GNorm = 0.8841, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.538157
Epoch 280
Validation binary_cross_entropy = 0.550799
Epoch 281
Validation binary_cross_entropy = 0.560860
Epoch 282
Validation binary_cross_entropy = 0.575002
Epoch 283
Validation binary_cross_entropy = 0.579976
Epoch 284
Loss = 6.0020e-01, PNorm = 38.8349, GNorm = 1.2612, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.558592
Epoch 285
Validation binary_cross_entropy = 0.524030
Epoch 286
Validation binary_cross_entropy = 0.510640
Epoch 287
Validation binary_cross_entropy = 0.506905
Epoch 288
Validation binary_cross_entropy = 0.528100
Epoch 289
Loss = 5.7449e-01, PNorm = 38.8708, GNorm = 0.9916, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.540892
Epoch 290
Validation binary_cross_entropy = 0.555873
Epoch 291
Validation binary_cross_entropy = 0.565212
Epoch 292
Validation binary_cross_entropy = 0.564102
Epoch 293
Validation binary_cross_entropy = 0.558935
Epoch 294
Loss = 5.7306e-01, PNorm = 38.9145, GNorm = 0.8205, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.548433
Epoch 295
Validation binary_cross_entropy = 0.530853
Epoch 296
Validation binary_cross_entropy = 0.528635
Epoch 297
Validation binary_cross_entropy = 0.539256
Epoch 298
Validation binary_cross_entropy = 0.552125
Epoch 299
Loss = 6.1584e-01, PNorm = 38.9558, GNorm = 1.0370, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.559145
Model 0 best validation binary_cross_entropy = 0.293747 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.234482
Ensemble test binary_cross_entropy = 0.234482
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.349019
Epoch 1
Validation binary_cross_entropy = 0.292273
Epoch 2
Validation binary_cross_entropy = 0.335558
Epoch 3
Validation binary_cross_entropy = 0.798856
Epoch 4
Loss = 7.8853e-01, PNorm = 36.3701, GNorm = 6.2090, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.615002
Epoch 5
Validation binary_cross_entropy = 0.297689
Epoch 6
Validation binary_cross_entropy = 0.315995
Epoch 7
Validation binary_cross_entropy = 0.679412
Epoch 8
Validation binary_cross_entropy = 0.704949
Epoch 9
Loss = 6.2306e-01, PNorm = 36.4336, GNorm = 3.1685, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.336212
Epoch 10
Validation binary_cross_entropy = 0.332488
Epoch 11
Validation binary_cross_entropy = 0.705805
Epoch 12
Validation binary_cross_entropy = 0.539878
Epoch 13
Validation binary_cross_entropy = 0.332977
Epoch 14
Loss = 8.0441e-01, PNorm = 36.5049, GNorm = 4.3490, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.371007
Epoch 15
Validation binary_cross_entropy = 0.632323
Epoch 16
Validation binary_cross_entropy = 0.518235
Epoch 17
Validation binary_cross_entropy = 0.395826
Epoch 18
Validation binary_cross_entropy = 0.381726
Epoch 19
Loss = 6.7910e-01, PNorm = 36.5643, GNorm = 3.2838, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.467492
Epoch 20
Validation binary_cross_entropy = 0.615934
Epoch 21
Validation binary_cross_entropy = 0.541173
Epoch 22
Validation binary_cross_entropy = 0.408646
Epoch 23
Validation binary_cross_entropy = 0.367144
Epoch 24
Loss = 6.3286e-01, PNorm = 36.6243, GNorm = 1.8374, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.442319
Epoch 25
Validation binary_cross_entropy = 0.605616
Epoch 26
Validation binary_cross_entropy = 0.574294
Epoch 27
Validation binary_cross_entropy = 0.439115
Epoch 28
Validation binary_cross_entropy = 0.425209
Epoch 29
Loss = 5.8490e-01, PNorm = 36.6754, GNorm = 2.0397, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.484401
Epoch 30
Validation binary_cross_entropy = 0.572519
Epoch 31
Validation binary_cross_entropy = 0.607432
Epoch 32
Validation binary_cross_entropy = 0.546989
Epoch 33
Validation binary_cross_entropy = 0.469897
Epoch 34
Loss = 6.1801e-01, PNorm = 36.7137, GNorm = 1.6788, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.447827
Epoch 35
Validation binary_cross_entropy = 0.447710
Epoch 36
Validation binary_cross_entropy = 0.535702
Epoch 37
Validation binary_cross_entropy = 0.601280
Epoch 38
Validation binary_cross_entropy = 0.597988
Epoch 39
Loss = 5.8696e-01, PNorm = 36.7659, GNorm = 1.8670, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.551627
Epoch 40
Validation binary_cross_entropy = 0.563388
Epoch 41
Validation binary_cross_entropy = 0.517673
Epoch 42
Validation binary_cross_entropy = 0.528332
Epoch 43
Validation binary_cross_entropy = 0.573126
Epoch 44
Loss = 6.2182e-01, PNorm = 36.8159, GNorm = 1.6877, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.491256
Epoch 45
Validation binary_cross_entropy = 0.441724
Epoch 46
Validation binary_cross_entropy = 0.501895
Epoch 47
Validation binary_cross_entropy = 0.531925
Epoch 48
Validation binary_cross_entropy = 0.550051
Epoch 49
Loss = 6.0931e-01, PNorm = 36.8645, GNorm = 1.5443, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.511061
Epoch 50
Validation binary_cross_entropy = 0.450010
Epoch 51
Validation binary_cross_entropy = 0.438813
Epoch 52
Validation binary_cross_entropy = 0.448512
Epoch 53
Validation binary_cross_entropy = 0.541012
Epoch 54
Loss = 6.1053e-01, PNorm = 36.9210, GNorm = 1.7002, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.635612
Epoch 55
Validation binary_cross_entropy = 0.570804
Epoch 56
Validation binary_cross_entropy = 0.487886
Epoch 57
Validation binary_cross_entropy = 0.460311
Epoch 58
Validation binary_cross_entropy = 0.451189
Epoch 59
Loss = 6.3888e-01, PNorm = 36.9787, GNorm = 2.2313, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.497785
Epoch 60
Validation binary_cross_entropy = 0.490604
Epoch 61
Validation binary_cross_entropy = 0.450175
Epoch 62
Validation binary_cross_entropy = 0.466679
Epoch 63
Validation binary_cross_entropy = 0.487513
Epoch 64
Loss = 6.2793e-01, PNorm = 37.0230, GNorm = 1.5329, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.469139
Epoch 65
Validation binary_cross_entropy = 0.474599
Epoch 66
Validation binary_cross_entropy = 0.427807
Epoch 67
Validation binary_cross_entropy = 0.455656
Epoch 68
Validation binary_cross_entropy = 0.439909
Epoch 69
Loss = 5.9816e-01, PNorm = 37.0751, GNorm = 1.3455, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.512658
Epoch 70
Validation binary_cross_entropy = 0.520495
Epoch 71
Validation binary_cross_entropy = 0.509074
Epoch 72
Validation binary_cross_entropy = 0.516522
Epoch 73
Validation binary_cross_entropy = 0.533822
Epoch 74
Loss = 5.7525e-01, PNorm = 37.1318, GNorm = 1.8171, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.514056
Epoch 75
Validation binary_cross_entropy = 0.453965
Epoch 76
Validation binary_cross_entropy = 0.447370
Epoch 77
Validation binary_cross_entropy = 0.505242
Epoch 78
Validation binary_cross_entropy = 0.547648
Epoch 79
Loss = 6.0861e-01, PNorm = 37.1856, GNorm = 1.3064, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.532468
Epoch 80
Validation binary_cross_entropy = 0.453629
Epoch 81
Validation binary_cross_entropy = 0.437111
Epoch 82
Validation binary_cross_entropy = 0.471959
Epoch 83
Validation binary_cross_entropy = 0.496114
Epoch 84
Loss = 6.2262e-01, PNorm = 37.2352, GNorm = 1.6155, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.476163
Epoch 85
Validation binary_cross_entropy = 0.512135
Epoch 86
Validation binary_cross_entropy = 0.584128
Epoch 87
Validation binary_cross_entropy = 0.546017
Epoch 88
Validation binary_cross_entropy = 0.486723
Epoch 89
Loss = 6.1151e-01, PNorm = 37.2829, GNorm = 1.2198, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.475366
Epoch 90
Validation binary_cross_entropy = 0.508289
Epoch 91
Validation binary_cross_entropy = 0.565049
Epoch 92
Validation binary_cross_entropy = 0.581153
Epoch 93
Validation binary_cross_entropy = 0.554934
Epoch 94
Loss = 5.4909e-01, PNorm = 37.3295, GNorm = 1.0437, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.537174
Epoch 95
Validation binary_cross_entropy = 0.515642
Epoch 96
Validation binary_cross_entropy = 0.506292
Epoch 97
Validation binary_cross_entropy = 0.511344
Epoch 98
Validation binary_cross_entropy = 0.511749
Epoch 99
Loss = 5.5172e-01, PNorm = 37.3696, GNorm = 1.0828, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.514422
Epoch 100
Validation binary_cross_entropy = 0.518719
Epoch 101
Validation binary_cross_entropy = 0.532284
Epoch 102
Validation binary_cross_entropy = 0.553758
Epoch 103
Validation binary_cross_entropy = 0.540088
Epoch 104
Loss = 5.9381e-01, PNorm = 37.4010, GNorm = 1.5071, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.523305
Epoch 105
Validation binary_cross_entropy = 0.528489
Epoch 106
Validation binary_cross_entropy = 0.518689
Epoch 107
Validation binary_cross_entropy = 0.512716
Epoch 108
Validation binary_cross_entropy = 0.547902
Epoch 109
Loss = 5.7636e-01, PNorm = 37.4468, GNorm = 1.2340, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.555181
Epoch 110
Validation binary_cross_entropy = 0.556459
Epoch 111
Validation binary_cross_entropy = 0.542733
Epoch 112
Validation binary_cross_entropy = 0.542626
Epoch 113
Validation binary_cross_entropy = 0.529066
Epoch 114
Loss = 5.8528e-01, PNorm = 37.5004, GNorm = 1.3846, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.495818
Epoch 115
Validation binary_cross_entropy = 0.477680
Epoch 116
Validation binary_cross_entropy = 0.473842
Epoch 117
Validation binary_cross_entropy = 0.507742
Epoch 118
Validation binary_cross_entropy = 0.563583
Epoch 119
Loss = 5.7489e-01, PNorm = 37.5396, GNorm = 1.2983, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.617860
Epoch 120
Validation binary_cross_entropy = 0.604683
Epoch 121
Validation binary_cross_entropy = 0.551020
Epoch 122
Validation binary_cross_entropy = 0.529321
Epoch 123
Validation binary_cross_entropy = 0.529013
Epoch 124
Loss = 6.2278e-01, PNorm = 37.5790, GNorm = 1.0865, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.548185
Epoch 125
Validation binary_cross_entropy = 0.560422
Epoch 126
Validation binary_cross_entropy = 0.553450
Epoch 127
Validation binary_cross_entropy = 0.524852
Epoch 128
Validation binary_cross_entropy = 0.498935
Epoch 129
Loss = 6.1301e-01, PNorm = 37.6201, GNorm = 1.1795, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.498959
Epoch 130
Validation binary_cross_entropy = 0.511844
Epoch 131
Validation binary_cross_entropy = 0.533688
Epoch 132
Validation binary_cross_entropy = 0.555370
Epoch 133
Validation binary_cross_entropy = 0.564496
Epoch 134
Loss = 6.2116e-01, PNorm = 37.6602, GNorm = 1.0944, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.548726
Epoch 135
Validation binary_cross_entropy = 0.541363
Epoch 136
Validation binary_cross_entropy = 0.536630
Epoch 137
Validation binary_cross_entropy = 0.513679
Epoch 138
Validation binary_cross_entropy = 0.494486
Epoch 139
Loss = 5.6874e-01, PNorm = 37.6975, GNorm = 1.4921, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.492968
Epoch 140
Validation binary_cross_entropy = 0.515929
Epoch 141
Validation binary_cross_entropy = 0.540578
Epoch 142
Validation binary_cross_entropy = 0.550447
Epoch 143
Validation binary_cross_entropy = 0.544364
Epoch 144
Loss = 5.9183e-01, PNorm = 37.7333, GNorm = 1.3498, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.539513
Epoch 145
Validation binary_cross_entropy = 0.531927
Epoch 146
Validation binary_cross_entropy = 0.523164
Epoch 147
Validation binary_cross_entropy = 0.509680
Epoch 148
Validation binary_cross_entropy = 0.523514
Epoch 149
Loss = 5.7584e-01, PNorm = 37.7622, GNorm = 0.9975, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.543443
Epoch 150
Validation binary_cross_entropy = 0.534634
Epoch 151
Validation binary_cross_entropy = 0.529292
Epoch 152
Validation binary_cross_entropy = 0.507751
Epoch 153
Validation binary_cross_entropy = 0.503998
Epoch 154
Loss = 5.7702e-01, PNorm = 37.7963, GNorm = 1.7596, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.499069
Epoch 155
Validation binary_cross_entropy = 0.500493
Epoch 156
Validation binary_cross_entropy = 0.511712
Epoch 157
Validation binary_cross_entropy = 0.540127
Epoch 158
Validation binary_cross_entropy = 0.540792
Epoch 159
Loss = 5.8325e-01, PNorm = 37.8260, GNorm = 1.1409, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.492071
Epoch 160
Validation binary_cross_entropy = 0.484071
Epoch 161
Validation binary_cross_entropy = 0.515033
Epoch 162
Validation binary_cross_entropy = 0.516940
Epoch 163
Validation binary_cross_entropy = 0.501774
Epoch 164
Loss = 6.1902e-01, PNorm = 37.8583, GNorm = 1.3137, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.482569
Epoch 165
Validation binary_cross_entropy = 0.500945
Epoch 166
Validation binary_cross_entropy = 0.537650
Epoch 167
Validation binary_cross_entropy = 0.571966
Epoch 168
Validation binary_cross_entropy = 0.576678
Epoch 169
Loss = 6.0262e-01, PNorm = 37.8880, GNorm = 0.9370, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.574235
Epoch 170
Validation binary_cross_entropy = 0.563351
Epoch 171
Validation binary_cross_entropy = 0.543849
Epoch 172
Validation binary_cross_entropy = 0.537900
Epoch 173
Validation binary_cross_entropy = 0.541914
Epoch 174
Loss = 5.8110e-01, PNorm = 37.9189, GNorm = 0.9778, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.516525
Epoch 175
Validation binary_cross_entropy = 0.508639
Epoch 176
Validation binary_cross_entropy = 0.534892
Epoch 177
Validation binary_cross_entropy = 0.573011
Epoch 178
Validation binary_cross_entropy = 0.599571
Epoch 179
Loss = 5.9181e-01, PNorm = 37.9521, GNorm = 1.4151, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.564280
Epoch 180
Validation binary_cross_entropy = 0.536091
Epoch 181
Validation binary_cross_entropy = 0.537341
Epoch 182
Validation binary_cross_entropy = 0.541747
Epoch 183
Validation binary_cross_entropy = 0.545223
Epoch 184
Loss = 5.7673e-01, PNorm = 37.9919, GNorm = 1.0758, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.568444
Epoch 185
Validation binary_cross_entropy = 0.583129
Epoch 186
Validation binary_cross_entropy = 0.563039
Epoch 187
Validation binary_cross_entropy = 0.530981
Epoch 188
Validation binary_cross_entropy = 0.505538
Epoch 189
Loss = 5.8998e-01, PNorm = 38.0280, GNorm = 0.8472, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.522093
Epoch 190
Validation binary_cross_entropy = 0.547757
Epoch 191
Validation binary_cross_entropy = 0.567519
Epoch 192
Validation binary_cross_entropy = 0.573974
Epoch 193
Validation binary_cross_entropy = 0.561055
Epoch 194
Loss = 5.6932e-01, PNorm = 38.0727, GNorm = 0.9069, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.525313
Epoch 195
Validation binary_cross_entropy = 0.506961
Epoch 196
Validation binary_cross_entropy = 0.505665
Epoch 197
Validation binary_cross_entropy = 0.505717
Epoch 198
Validation binary_cross_entropy = 0.531310
Epoch 199
Loss = 6.7311e-01, PNorm = 38.1123, GNorm = 0.9576, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.546796
Epoch 200
Validation binary_cross_entropy = 0.566281
Epoch 201
Validation binary_cross_entropy = 0.561424
Epoch 202
Validation binary_cross_entropy = 0.554858
Epoch 203
Validation binary_cross_entropy = 0.530609
Epoch 204
Loss = 5.8135e-01, PNorm = 38.1436, GNorm = 1.0258, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.512060
Epoch 205
Validation binary_cross_entropy = 0.523582
Epoch 206
Validation binary_cross_entropy = 0.553876
Epoch 207
Validation binary_cross_entropy = 0.584373
Epoch 208
Validation binary_cross_entropy = 0.577469
Epoch 209
Loss = 5.7601e-01, PNorm = 38.1739, GNorm = 0.9875, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.550615
Epoch 210
Validation binary_cross_entropy = 0.528051
Epoch 211
Validation binary_cross_entropy = 0.505504
Epoch 212
Validation binary_cross_entropy = 0.503000
Epoch 213
Validation binary_cross_entropy = 0.533527
Epoch 214
Loss = 6.1557e-01, PNorm = 38.2206, GNorm = 0.7738, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.555412
Epoch 215
Validation binary_cross_entropy = 0.572727
Epoch 216
Validation binary_cross_entropy = 0.586491
Epoch 217
Validation binary_cross_entropy = 0.582960
Epoch 218
Validation binary_cross_entropy = 0.572507
Epoch 219
Loss = 5.9014e-01, PNorm = 38.2546, GNorm = 0.9639, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.557602
Epoch 220
Validation binary_cross_entropy = 0.545903
Epoch 221
Validation binary_cross_entropy = 0.548506
Epoch 222
Validation binary_cross_entropy = 0.545570
Epoch 223
Validation binary_cross_entropy = 0.545818
Epoch 224
Loss = 5.9237e-01, PNorm = 38.2885, GNorm = 0.7948, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.551436
Epoch 225
Validation binary_cross_entropy = 0.550443
Epoch 226
Validation binary_cross_entropy = 0.546938
Epoch 227
Validation binary_cross_entropy = 0.558769
Epoch 228
Validation binary_cross_entropy = 0.574259
Epoch 229
Loss = 5.8093e-01, PNorm = 38.3154, GNorm = 0.8387, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.571681
Epoch 230
Validation binary_cross_entropy = 0.554911
Epoch 231
Validation binary_cross_entropy = 0.545713
Epoch 232
Validation binary_cross_entropy = 0.546720
Epoch 233
Validation binary_cross_entropy = 0.556824
Epoch 234
Loss = 5.7173e-01, PNorm = 38.3438, GNorm = 0.8791, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.565674
Epoch 235
Validation binary_cross_entropy = 0.576959
Epoch 236
Validation binary_cross_entropy = 0.582837
Epoch 237
Validation binary_cross_entropy = 0.579358
Epoch 238
Validation binary_cross_entropy = 0.560965
Epoch 239
Loss = 6.0158e-01, PNorm = 38.3732, GNorm = 0.8175, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.552585
Epoch 240
Validation binary_cross_entropy = 0.529813
Epoch 241
Validation binary_cross_entropy = 0.513280
Epoch 242
Validation binary_cross_entropy = 0.499035
Epoch 243
Validation binary_cross_entropy = 0.512552
Epoch 244
Loss = 5.6920e-01, PNorm = 38.4151, GNorm = 0.8942, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.518771
Epoch 245
Validation binary_cross_entropy = 0.538275
Epoch 246
Validation binary_cross_entropy = 0.552899
Epoch 247
Validation binary_cross_entropy = 0.553220
Epoch 248
Validation binary_cross_entropy = 0.532634
Epoch 249
Loss = 5.6784e-01, PNorm = 38.4470, GNorm = 1.2055, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.519844
Epoch 250
Validation binary_cross_entropy = 0.516342
Epoch 251
Validation binary_cross_entropy = 0.538054
Epoch 252
Validation binary_cross_entropy = 0.544914
Epoch 253
Validation binary_cross_entropy = 0.544496
Epoch 254
Loss = 6.0007e-01, PNorm = 38.4797, GNorm = 0.7151, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.540288
Epoch 255
Validation binary_cross_entropy = 0.537972
Epoch 256
Validation binary_cross_entropy = 0.533589
Epoch 257
Validation binary_cross_entropy = 0.531192
Epoch 258
Validation binary_cross_entropy = 0.526645
Epoch 259
Loss = 5.8468e-01, PNorm = 38.5064, GNorm = 0.7265, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.527034
Epoch 260
Validation binary_cross_entropy = 0.546433
Epoch 261
Validation binary_cross_entropy = 0.574461
Epoch 262
Validation binary_cross_entropy = 0.595438
Epoch 263
Validation binary_cross_entropy = 0.612817
Epoch 264
Loss = 6.0796e-01, PNorm = 38.5332, GNorm = 0.9723, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.595860
Epoch 265
Validation binary_cross_entropy = 0.572282
Epoch 266
Validation binary_cross_entropy = 0.529085
Epoch 267
Validation binary_cross_entropy = 0.504146
Epoch 268
Validation binary_cross_entropy = 0.494931
Epoch 269
Loss = 5.9971e-01, PNorm = 38.5621, GNorm = 0.6795, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.529601
Epoch 270
Validation binary_cross_entropy = 0.567596
Epoch 271
Validation binary_cross_entropy = 0.572206
Epoch 272
Validation binary_cross_entropy = 0.551613
Epoch 273
Validation binary_cross_entropy = 0.544565
Epoch 274
Loss = 5.8745e-01, PNorm = 38.6000, GNorm = 0.9789, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.543097
Epoch 275
Validation binary_cross_entropy = 0.527442
Epoch 276
Validation binary_cross_entropy = 0.547481
Epoch 277
Validation binary_cross_entropy = 0.592273
Epoch 278
Validation binary_cross_entropy = 0.616643
Epoch 279
Loss = 6.3003e-01, PNorm = 38.6381, GNorm = 1.2265, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.610708
Epoch 280
Validation binary_cross_entropy = 0.584256
Epoch 281
Validation binary_cross_entropy = 0.564925
Epoch 282
Validation binary_cross_entropy = 0.554250
Epoch 283
Validation binary_cross_entropy = 0.560800
Epoch 284
Loss = 5.7631e-01, PNorm = 38.6670, GNorm = 0.9242, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.572235
Epoch 285
Validation binary_cross_entropy = 0.590013
Epoch 286
Validation binary_cross_entropy = 0.595487
Epoch 287
Validation binary_cross_entropy = 0.586057
Epoch 288
Validation binary_cross_entropy = 0.574422
Epoch 289
Loss = 6.2836e-01, PNorm = 38.6918, GNorm = 0.7326, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.573045
Epoch 290
Validation binary_cross_entropy = 0.559605
Epoch 291
Validation binary_cross_entropy = 0.553591
Epoch 292
Validation binary_cross_entropy = 0.558532
Epoch 293
Validation binary_cross_entropy = 0.559150
Epoch 294
Loss = 5.8698e-01, PNorm = 38.7335, GNorm = 1.0467, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.556103
Epoch 295
Validation binary_cross_entropy = 0.553494
Epoch 296
Validation binary_cross_entropy = 0.553043
Epoch 297
Validation binary_cross_entropy = 0.558132
Epoch 298
Validation binary_cross_entropy = 0.565060
Epoch 299
Loss = 6.0378e-01, PNorm = 38.7699, GNorm = 1.2389, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.564731
Model 0 best validation binary_cross_entropy = 0.292273 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.223972
Ensemble test binary_cross_entropy = 0.223972
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.336679
Epoch 1
Validation binary_cross_entropy = 0.292352
Epoch 2
Validation binary_cross_entropy = 0.408664
Epoch 3
Validation binary_cross_entropy = 0.881566
Epoch 4
Loss = 7.5936e-01, PNorm = 36.3695, GNorm = 7.7226, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.584564
Epoch 5
Validation binary_cross_entropy = 0.298178
Epoch 6
Validation binary_cross_entropy = 0.436532
Epoch 7
Validation binary_cross_entropy = 1.178476
Epoch 8
Validation binary_cross_entropy = 0.404552
Epoch 9
Loss = 7.8407e-01, PNorm = 36.4331, GNorm = 5.5666, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.339151
Epoch 10
Validation binary_cross_entropy = 0.554971
Epoch 11
Validation binary_cross_entropy = 0.616052
Epoch 12
Validation binary_cross_entropy = 0.416023
Epoch 13
Validation binary_cross_entropy = 0.347156
Epoch 14
Loss = 8.4245e-01, PNorm = 36.5099, GNorm = 3.7532, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.404351
Epoch 15
Validation binary_cross_entropy = 0.550384
Epoch 16
Validation binary_cross_entropy = 0.429069
Epoch 17
Validation binary_cross_entropy = 0.366457
Epoch 18
Validation binary_cross_entropy = 0.443162
Epoch 19
Loss = 6.9820e-01, PNorm = 36.5767, GNorm = 3.6012, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.520046
Epoch 20
Validation binary_cross_entropy = 0.384970
Epoch 21
Validation binary_cross_entropy = 0.399933
Epoch 22
Validation binary_cross_entropy = 0.477118
Epoch 23
Validation binary_cross_entropy = 0.481100
Epoch 24
Loss = 6.2540e-01, PNorm = 36.6384, GNorm = 2.1053, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.433563
Epoch 25
Validation binary_cross_entropy = 0.502218
Epoch 26
Validation binary_cross_entropy = 0.706986
Epoch 27
Validation binary_cross_entropy = 0.580409
Epoch 28
Validation binary_cross_entropy = 0.422626
Epoch 29
Loss = 6.2273e-01, PNorm = 36.6937, GNorm = 2.5470, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.400097
Epoch 30
Validation binary_cross_entropy = 0.487901
Epoch 31
Validation binary_cross_entropy = 0.477846
Epoch 32
Validation binary_cross_entropy = 0.453005
Epoch 33
Validation binary_cross_entropy = 0.399903
Epoch 34
Loss = 6.5036e-01, PNorm = 36.7395, GNorm = 3.2532, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.444567
Epoch 35
Validation binary_cross_entropy = 0.494836
Epoch 36
Validation binary_cross_entropy = 0.546457
Epoch 37
Validation binary_cross_entropy = 0.467781
Epoch 38
Validation binary_cross_entropy = 0.424130
Epoch 39
Loss = 6.3140e-01, PNorm = 36.7936, GNorm = 2.0871, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.428294
Epoch 40
Validation binary_cross_entropy = 0.486989
Epoch 41
Validation binary_cross_entropy = 0.503353
Epoch 42
Validation binary_cross_entropy = 0.483135
Epoch 43
Validation binary_cross_entropy = 0.488070
Epoch 44
Loss = 6.6253e-01, PNorm = 36.8508, GNorm = 1.3251, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.509967
Epoch 45
Validation binary_cross_entropy = 0.538897
Epoch 46
Validation binary_cross_entropy = 0.526808
Epoch 47
Validation binary_cross_entropy = 0.536788
Epoch 48
Validation binary_cross_entropy = 0.488571
Epoch 49
Loss = 6.1704e-01, PNorm = 36.9090, GNorm = 1.8898, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.427617
Epoch 50
Validation binary_cross_entropy = 0.455829
Epoch 51
Validation binary_cross_entropy = 0.556765
Epoch 52
Validation binary_cross_entropy = 0.551464
Epoch 53
Validation binary_cross_entropy = 0.513507
Epoch 54
Loss = 5.9380e-01, PNorm = 36.9714, GNorm = 1.9430, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.468662
Epoch 55
Validation binary_cross_entropy = 0.470341
Epoch 56
Validation binary_cross_entropy = 0.559147
Epoch 57
Validation binary_cross_entropy = 0.634065
Epoch 58
Validation binary_cross_entropy = 0.557619
Epoch 59
Loss = 5.7438e-01, PNorm = 37.0283, GNorm = 1.5625, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.510561
Epoch 60
Validation binary_cross_entropy = 0.513111
Epoch 61
Validation binary_cross_entropy = 0.539309
Epoch 62
Validation binary_cross_entropy = 0.542912
Epoch 63
Validation binary_cross_entropy = 0.547479
Epoch 64
Loss = 6.2237e-01, PNorm = 37.0782, GNorm = 1.4252, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.569025
Epoch 65
Validation binary_cross_entropy = 0.533885
Epoch 66
Validation binary_cross_entropy = 0.499988
Epoch 67
Validation binary_cross_entropy = 0.487182
Epoch 68
Validation binary_cross_entropy = 0.520879
Epoch 69
Loss = 5.9034e-01, PNorm = 37.1281, GNorm = 1.1380, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.551128
Epoch 70
Validation binary_cross_entropy = 0.559065
Epoch 71
Validation binary_cross_entropy = 0.551762
Epoch 72
Validation binary_cross_entropy = 0.537094
Epoch 73
Validation binary_cross_entropy = 0.537179
Epoch 74
Loss = 5.7387e-01, PNorm = 37.1746, GNorm = 1.1521, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.560608
Epoch 75
Validation binary_cross_entropy = 0.570400
Epoch 76
Validation binary_cross_entropy = 0.586603
Epoch 77
Validation binary_cross_entropy = 0.562046
Epoch 78
Validation binary_cross_entropy = 0.535052
Epoch 79
Loss = 6.1704e-01, PNorm = 37.2248, GNorm = 1.3403, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.519976
Epoch 80
Validation binary_cross_entropy = 0.517714
Epoch 81
Validation binary_cross_entropy = 0.518741
Epoch 82
Validation binary_cross_entropy = 0.539143
Epoch 83
Validation binary_cross_entropy = 0.544660
Epoch 84
Loss = 6.0371e-01, PNorm = 37.2695, GNorm = 1.5695, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.552290
Epoch 85
Validation binary_cross_entropy = 0.573897
Epoch 86
Validation binary_cross_entropy = 0.633140
Epoch 87
Validation binary_cross_entropy = 0.629240
Epoch 88
Validation binary_cross_entropy = 0.541850
Epoch 89
Loss = 6.4591e-01, PNorm = 37.3135, GNorm = 1.3802, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.503866
Epoch 90
Validation binary_cross_entropy = 0.545964
Epoch 91
Validation binary_cross_entropy = 0.604686
Epoch 92
Validation binary_cross_entropy = 0.518435
Epoch 93
Validation binary_cross_entropy = 0.460430
Epoch 94
Loss = 6.9327e-01, PNorm = 37.3424, GNorm = 2.0022, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.475932
Epoch 95
Validation binary_cross_entropy = 0.535618
Epoch 96
Validation binary_cross_entropy = 0.612398
Epoch 97
Validation binary_cross_entropy = 0.641702
Epoch 98
Validation binary_cross_entropy = 0.562134
Epoch 99
Loss = 6.0739e-01, PNorm = 37.3840, GNorm = 1.0914, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.523105
Epoch 100
Validation binary_cross_entropy = 0.510683
Epoch 101
Validation binary_cross_entropy = 0.509634
Epoch 102
Validation binary_cross_entropy = 0.514837
Epoch 103
Validation binary_cross_entropy = 0.550681
Epoch 104
Loss = 5.8320e-01, PNorm = 37.4303, GNorm = 1.0820, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.607951
Epoch 105
Validation binary_cross_entropy = 0.578624
Epoch 106
Validation binary_cross_entropy = 0.502039
Epoch 107
Validation binary_cross_entropy = 0.469352
Epoch 108
Validation binary_cross_entropy = 0.483260
Epoch 109
Loss = 5.9156e-01, PNorm = 37.4712, GNorm = 1.4247, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.541930
Epoch 110
Validation binary_cross_entropy = 0.568883
Epoch 111
Validation binary_cross_entropy = 0.497665
Epoch 112
Validation binary_cross_entropy = 0.466780
Epoch 113
Validation binary_cross_entropy = 0.481236
Epoch 114
Loss = 5.9928e-01, PNorm = 37.5153, GNorm = 1.4301, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.503883
Epoch 115
Validation binary_cross_entropy = 0.556986
Epoch 116
Validation binary_cross_entropy = 0.609612
Epoch 117
Validation binary_cross_entropy = 0.603982
Epoch 118
Validation binary_cross_entropy = 0.524474
Epoch 119
Loss = 6.1535e-01, PNorm = 37.5616, GNorm = 1.1285, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.464555
Epoch 120
Validation binary_cross_entropy = 0.446233
Epoch 121
Validation binary_cross_entropy = 0.499977
Epoch 122
Validation binary_cross_entropy = 0.598272
Epoch 123
Validation binary_cross_entropy = 0.606478
Epoch 124
Loss = 6.2538e-01, PNorm = 37.6128, GNorm = 1.3248, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.545651
Epoch 125
Validation binary_cross_entropy = 0.497256
Epoch 126
Validation binary_cross_entropy = 0.502516
Epoch 127
Validation binary_cross_entropy = 0.523898
Epoch 128
Validation binary_cross_entropy = 0.549894
Epoch 129
Loss = 6.1000e-01, PNorm = 37.6598, GNorm = 1.1734, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.572894
Epoch 130
Validation binary_cross_entropy = 0.569590
Epoch 131
Validation binary_cross_entropy = 0.557045
Epoch 132
Validation binary_cross_entropy = 0.553478
Epoch 133
Validation binary_cross_entropy = 0.517392
Epoch 134
Loss = 5.4480e-01, PNorm = 37.7074, GNorm = 0.9632, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.506052
Epoch 135
Validation binary_cross_entropy = 0.512646
Epoch 136
Validation binary_cross_entropy = 0.499142
Epoch 137
Validation binary_cross_entropy = 0.491197
Epoch 138
Validation binary_cross_entropy = 0.512339
Epoch 139
Loss = 6.2091e-01, PNorm = 37.7445, GNorm = 1.3238, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.538001
Epoch 140
Validation binary_cross_entropy = 0.545601
Epoch 141
Validation binary_cross_entropy = 0.517980
Epoch 142
Validation binary_cross_entropy = 0.493352
Epoch 143
Validation binary_cross_entropy = 0.456323
Epoch 144
Loss = 6.2411e-01, PNorm = 37.7914, GNorm = 1.2588, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.460401
Epoch 145
Validation binary_cross_entropy = 0.485030
Epoch 146
Validation binary_cross_entropy = 0.522931
Epoch 147
Validation binary_cross_entropy = 0.523967
Epoch 148
Validation binary_cross_entropy = 0.517612
Epoch 149
Loss = 6.1519e-01, PNorm = 37.8286, GNorm = 0.9799, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.535211
Epoch 150
Validation binary_cross_entropy = 0.546289
Epoch 151
Validation binary_cross_entropy = 0.596729
Epoch 152
Validation binary_cross_entropy = 0.620052
Epoch 153
Validation binary_cross_entropy = 0.598761
Epoch 154
Loss = 5.8987e-01, PNorm = 37.8639, GNorm = 0.9035, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.569454
Epoch 155
Validation binary_cross_entropy = 0.540279
Epoch 156
Validation binary_cross_entropy = 0.525572
Epoch 157
Validation binary_cross_entropy = 0.534741
Epoch 158
Validation binary_cross_entropy = 0.566321
Epoch 159
Loss = 5.7362e-01, PNorm = 37.9067, GNorm = 0.9755, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.581825
Epoch 160
Validation binary_cross_entropy = 0.550266
Epoch 161
Validation binary_cross_entropy = 0.509514
Epoch 162
Validation binary_cross_entropy = 0.517244
Epoch 163
Validation binary_cross_entropy = 0.521448
Epoch 164
Loss = 6.0134e-01, PNorm = 37.9535, GNorm = 1.5275, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.528489
Epoch 165
Validation binary_cross_entropy = 0.542547
Epoch 166
Validation binary_cross_entropy = 0.558999
Epoch 167
Validation binary_cross_entropy = 0.560717
Epoch 168
Validation binary_cross_entropy = 0.552862
Epoch 169
Loss = 5.7773e-01, PNorm = 37.9878, GNorm = 1.0635, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.556968
Epoch 170
Validation binary_cross_entropy = 0.541620
Epoch 171
Validation binary_cross_entropy = 0.499600
Epoch 172
Validation binary_cross_entropy = 0.476810
Epoch 173
Validation binary_cross_entropy = 0.496685
Epoch 174
Loss = 5.9498e-01, PNorm = 38.0168, GNorm = 1.0177, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.528463
Epoch 175
Validation binary_cross_entropy = 0.553594
Epoch 176
Validation binary_cross_entropy = 0.555156
Epoch 177
Validation binary_cross_entropy = 0.540786
Epoch 178
Validation binary_cross_entropy = 0.535298
Epoch 179
Loss = 5.8815e-01, PNorm = 38.0556, GNorm = 1.1724, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.539435
Epoch 180
Validation binary_cross_entropy = 0.508059
Epoch 181
Validation binary_cross_entropy = 0.516110
Epoch 182
Validation binary_cross_entropy = 0.531573
Epoch 183
Validation binary_cross_entropy = 0.544980
Epoch 184
Loss = 5.8412e-01, PNorm = 38.0812, GNorm = 0.9969, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.583366
Epoch 185
Validation binary_cross_entropy = 0.611613
Epoch 186
Validation binary_cross_entropy = 0.618629
Epoch 187
Validation binary_cross_entropy = 0.601756
Epoch 188
Validation binary_cross_entropy = 0.587764
Epoch 189
Loss = 5.9942e-01, PNorm = 38.1185, GNorm = 0.9837, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.559045
Epoch 190
Validation binary_cross_entropy = 0.541414
Epoch 191
Validation binary_cross_entropy = 0.529559
Epoch 192
Validation binary_cross_entropy = 0.531293
Epoch 193
Validation binary_cross_entropy = 0.554165
Epoch 194
Loss = 6.0320e-01, PNorm = 38.1649, GNorm = 1.0970, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.563942
Epoch 195
Validation binary_cross_entropy = 0.571775
Epoch 196
Validation binary_cross_entropy = 0.572890
Epoch 197
Validation binary_cross_entropy = 0.571910
Epoch 198
Validation binary_cross_entropy = 0.564738
Epoch 199
Loss = 6.3403e-01, PNorm = 38.2098, GNorm = 0.7954, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.559926
Epoch 200
Validation binary_cross_entropy = 0.540903
Epoch 201
Validation binary_cross_entropy = 0.521326
Epoch 202
Validation binary_cross_entropy = 0.512496
Epoch 203
Validation binary_cross_entropy = 0.521600
Epoch 204
Loss = 5.8527e-01, PNorm = 38.2476, GNorm = 0.9181, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.539209
Epoch 205
Validation binary_cross_entropy = 0.552349
Epoch 206
Validation binary_cross_entropy = 0.562886
Epoch 207
Validation binary_cross_entropy = 0.560986
Epoch 208
Validation binary_cross_entropy = 0.552525
Epoch 209
Loss = 5.7168e-01, PNorm = 38.2756, GNorm = 0.8086, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.542051
Epoch 210
Validation binary_cross_entropy = 0.541093
Epoch 211
Validation binary_cross_entropy = 0.535776
Epoch 212
Validation binary_cross_entropy = 0.532030
Epoch 213
Validation binary_cross_entropy = 0.558890
Epoch 214
Loss = 5.9985e-01, PNorm = 38.3034, GNorm = 0.9162, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.583982
Epoch 215
Validation binary_cross_entropy = 0.576988
Epoch 216
Validation binary_cross_entropy = 0.572247
Epoch 217
Validation binary_cross_entropy = 0.553347
Epoch 218
Validation binary_cross_entropy = 0.558587
Epoch 219
Loss = 5.5706e-01, PNorm = 38.3404, GNorm = 0.8072, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.548720
Epoch 220
Validation binary_cross_entropy = 0.534637
Epoch 221
Validation binary_cross_entropy = 0.529962
Epoch 222
Validation binary_cross_entropy = 0.512811
Epoch 223
Validation binary_cross_entropy = 0.537230
Epoch 224
Loss = 5.7292e-01, PNorm = 38.3791, GNorm = 1.0709, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.562646
Epoch 225
Validation binary_cross_entropy = 0.611980
Epoch 226
Validation binary_cross_entropy = 0.649216
Epoch 227
Validation binary_cross_entropy = 0.648962
Epoch 228
Validation binary_cross_entropy = 0.618677
Epoch 229
Loss = 6.0696e-01, PNorm = 38.4220, GNorm = 0.9938, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.568319
Epoch 230
Validation binary_cross_entropy = 0.537840
Epoch 231
Validation binary_cross_entropy = 0.526054
Epoch 232
Validation binary_cross_entropy = 0.519231
Epoch 233
Validation binary_cross_entropy = 0.538790
Epoch 234
Loss = 6.0317e-01, PNorm = 38.4673, GNorm = 0.7773, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.575911
Epoch 235
Validation binary_cross_entropy = 0.578300
Epoch 236
Validation binary_cross_entropy = 0.581492
Epoch 237
Validation binary_cross_entropy = 0.575397
Epoch 238
Validation binary_cross_entropy = 0.567001
Epoch 239
Loss = 5.7264e-01, PNorm = 38.5017, GNorm = 0.6532, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.564086
Epoch 240
Validation binary_cross_entropy = 0.569165
Epoch 241
Validation binary_cross_entropy = 0.581806
Epoch 242
Validation binary_cross_entropy = 0.562152
Epoch 243
Validation binary_cross_entropy = 0.532632
Epoch 244
Loss = 6.1140e-01, PNorm = 38.5377, GNorm = 1.0680, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.535235
Epoch 245
Validation binary_cross_entropy = 0.566083
Epoch 246
Validation binary_cross_entropy = 0.602756
Epoch 247
Validation binary_cross_entropy = 0.609681
Epoch 248
Validation binary_cross_entropy = 0.630159
Epoch 249
Loss = 6.0945e-01, PNorm = 38.5764, GNorm = 0.7679, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.623026
Epoch 250
Validation binary_cross_entropy = 0.615937
Epoch 251
Validation binary_cross_entropy = 0.593804
Epoch 252
Validation binary_cross_entropy = 0.573930
Epoch 253
Validation binary_cross_entropy = 0.544232
Epoch 254
Loss = 5.5717e-01, PNorm = 38.6104, GNorm = 0.7373, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.542409
Epoch 255
Validation binary_cross_entropy = 0.549261
Epoch 256
Validation binary_cross_entropy = 0.564828
Epoch 257
Validation binary_cross_entropy = 0.585982
Epoch 258
Validation binary_cross_entropy = 0.569247
Epoch 259
Loss = 5.5853e-01, PNorm = 38.6470, GNorm = 0.7862, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.514714
Epoch 260
Validation binary_cross_entropy = 0.465605
Epoch 261
Validation binary_cross_entropy = 0.458043
Epoch 262
Validation binary_cross_entropy = 0.521155
Epoch 263
Validation binary_cross_entropy = 0.591620
Epoch 264
Loss = 6.0571e-01, PNorm = 38.6774, GNorm = 0.7927, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.620231
Epoch 265
Validation binary_cross_entropy = 0.617000
Epoch 266
Validation binary_cross_entropy = 0.563333
Epoch 267
Validation binary_cross_entropy = 0.531708
Epoch 268
Validation binary_cross_entropy = 0.526440
Epoch 269
Loss = 5.7007e-01, PNorm = 38.7185, GNorm = 0.9945, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.526353
Epoch 270
Validation binary_cross_entropy = 0.546587
Epoch 271
Validation binary_cross_entropy = 0.575924
Epoch 272
Validation binary_cross_entropy = 0.591269
Epoch 273
Validation binary_cross_entropy = 0.605200
Epoch 274
Loss = 5.8012e-01, PNorm = 38.7688, GNorm = 0.8362, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.605260
Epoch 275
Validation binary_cross_entropy = 0.597910
Epoch 276
Validation binary_cross_entropy = 0.595215
Epoch 277
Validation binary_cross_entropy = 0.581327
Epoch 278
Validation binary_cross_entropy = 0.561803
Epoch 279
Loss = 5.6525e-01, PNorm = 38.8136, GNorm = 0.9079, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.547297
Epoch 280
Validation binary_cross_entropy = 0.532025
Epoch 281
Validation binary_cross_entropy = 0.514919
Epoch 282
Validation binary_cross_entropy = 0.505512
Epoch 283
Validation binary_cross_entropy = 0.511606
Epoch 284
Loss = 5.8596e-01, PNorm = 38.8490, GNorm = 0.8690, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.518858
Epoch 285
Validation binary_cross_entropy = 0.527241
Epoch 286
Validation binary_cross_entropy = 0.555707
Epoch 287
Validation binary_cross_entropy = 0.593142
Epoch 288
Validation binary_cross_entropy = 0.602230
Epoch 289
Loss = 5.4545e-01, PNorm = 38.9024, GNorm = 0.7629, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.589919
Epoch 290
Validation binary_cross_entropy = 0.556573
Epoch 291
Validation binary_cross_entropy = 0.529773
Epoch 292
Validation binary_cross_entropy = 0.517793
Epoch 293
Validation binary_cross_entropy = 0.521029
Epoch 294
Loss = 6.2415e-01, PNorm = 38.9464, GNorm = 0.8439, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.529840
Epoch 295
Validation binary_cross_entropy = 0.542360
Epoch 296
Validation binary_cross_entropy = 0.542618
Epoch 297
Validation binary_cross_entropy = 0.543984
Epoch 298
Validation binary_cross_entropy = 0.548785
Epoch 299
Loss = 5.9037e-01, PNorm = 38.9881, GNorm = 0.8939, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.542435
Model 0 best validation binary_cross_entropy = 0.292352 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.229356
Ensemble test binary_cross_entropy = 0.229356
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.351440
Epoch 1
Validation binary_cross_entropy = 0.291981
Epoch 2
Validation binary_cross_entropy = 0.372771
Epoch 3
Validation binary_cross_entropy = 0.948063
Epoch 4
Loss = 8.4850e-01, PNorm = 36.3700, GNorm = 8.1279, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.616355
Epoch 5
Validation binary_cross_entropy = 0.297593
Epoch 6
Validation binary_cross_entropy = 0.325795
Epoch 7
Validation binary_cross_entropy = 0.967769
Epoch 8
Validation binary_cross_entropy = 0.527104
Epoch 9
Loss = 6.2674e-01, PNorm = 36.4310, GNorm = 3.1532, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.317831
Epoch 10
Validation binary_cross_entropy = 0.422289
Epoch 11
Validation binary_cross_entropy = 0.697081
Epoch 12
Validation binary_cross_entropy = 0.415282
Epoch 13
Validation binary_cross_entropy = 0.347502
Epoch 14
Loss = 8.2429e-01, PNorm = 36.5033, GNorm = 5.1271, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.481918
Epoch 15
Validation binary_cross_entropy = 0.715929
Epoch 16
Validation binary_cross_entropy = 0.420614
Epoch 17
Validation binary_cross_entropy = 0.365584
Epoch 18
Validation binary_cross_entropy = 0.476820
Epoch 19
Loss = 7.1587e-01, PNorm = 36.5681, GNorm = 4.8613, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.732958
Epoch 20
Validation binary_cross_entropy = 0.452737
Epoch 21
Validation binary_cross_entropy = 0.446548
Epoch 22
Validation binary_cross_entropy = 0.581905
Epoch 23
Validation binary_cross_entropy = 0.524581
Epoch 24
Loss = 6.4845e-01, PNorm = 36.6307, GNorm = 4.1256, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.418588
Epoch 25
Validation binary_cross_entropy = 0.452333
Epoch 26
Validation binary_cross_entropy = 0.532012
Epoch 27
Validation binary_cross_entropy = 0.527532
Epoch 28
Validation binary_cross_entropy = 0.511462
Epoch 29
Loss = 6.1404e-01, PNorm = 36.6846, GNorm = 2.2008, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.444361
Epoch 30
Validation binary_cross_entropy = 0.496091
Epoch 31
Validation binary_cross_entropy = 0.629719
Epoch 32
Validation binary_cross_entropy = 0.557148
Epoch 33
Validation binary_cross_entropy = 0.424478
Epoch 34
Loss = 6.2766e-01, PNorm = 36.7328, GNorm = 2.6108, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.351497
Epoch 35
Validation binary_cross_entropy = 0.453717
Epoch 36
Validation binary_cross_entropy = 0.678564
Epoch 37
Validation binary_cross_entropy = 0.506815
Epoch 38
Validation binary_cross_entropy = 0.401967
Epoch 39
Loss = 6.7932e-01, PNorm = 36.7830, GNorm = 2.0119, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.459258
Epoch 40
Validation binary_cross_entropy = 0.593572
Epoch 41
Validation binary_cross_entropy = 0.656612
Epoch 42
Validation binary_cross_entropy = 0.555478
Epoch 43
Validation binary_cross_entropy = 0.518777
Epoch 44
Loss = 6.6565e-01, PNorm = 36.8365, GNorm = 2.4508, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.537252
Epoch 45
Validation binary_cross_entropy = 0.612782
Epoch 46
Validation binary_cross_entropy = 0.554355
Epoch 47
Validation binary_cross_entropy = 0.476338
Epoch 48
Validation binary_cross_entropy = 0.458621
Epoch 49
Loss = 5.8283e-01, PNorm = 36.8926, GNorm = 2.0739, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.462880
Epoch 50
Validation binary_cross_entropy = 0.473599
Epoch 51
Validation binary_cross_entropy = 0.478533
Epoch 52
Validation binary_cross_entropy = 0.483245
Epoch 53
Validation binary_cross_entropy = 0.466803
Epoch 54
Loss = 6.4314e-01, PNorm = 36.9461, GNorm = 2.3291, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.450648
Epoch 55
Validation binary_cross_entropy = 0.518810
Epoch 56
Validation binary_cross_entropy = 0.615235
Epoch 57
Validation binary_cross_entropy = 0.636383
Epoch 58
Validation binary_cross_entropy = 0.461889
Epoch 59
Loss = 5.9952e-01, PNorm = 37.0016, GNorm = 2.4732, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.441903
Epoch 60
Validation binary_cross_entropy = 0.529145
Epoch 61
Validation binary_cross_entropy = 0.639709
Epoch 62
Validation binary_cross_entropy = 0.589961
Epoch 63
Validation binary_cross_entropy = 0.514765
Epoch 64
Loss = 6.4829e-01, PNorm = 37.0483, GNorm = 1.5559, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.486621
Epoch 65
Validation binary_cross_entropy = 0.501746
Epoch 66
Validation binary_cross_entropy = 0.517814
Epoch 67
Validation binary_cross_entropy = 0.539861
Epoch 68
Validation binary_cross_entropy = 0.586546
Epoch 69
Loss = 5.7138e-01, PNorm = 37.0955, GNorm = 1.5160, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.594652
Epoch 70
Validation binary_cross_entropy = 0.591047
Epoch 71
Validation binary_cross_entropy = 0.542684
Epoch 72
Validation binary_cross_entropy = 0.472162
Epoch 73
Validation binary_cross_entropy = 0.454902
Epoch 74
Loss = 5.4828e-01, PNorm = 37.1462, GNorm = 1.3642, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.477540
Epoch 75
Validation binary_cross_entropy = 0.526250
Epoch 76
Validation binary_cross_entropy = 0.576363
Epoch 77
Validation binary_cross_entropy = 0.582497
Epoch 78
Validation binary_cross_entropy = 0.493240
Epoch 79
Loss = 6.1646e-01, PNorm = 37.1932, GNorm = 1.4374, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.438943
Epoch 80
Validation binary_cross_entropy = 0.413996
Epoch 81
Validation binary_cross_entropy = 0.455476
Epoch 82
Validation binary_cross_entropy = 0.561153
Epoch 83
Validation binary_cross_entropy = 0.661599
Epoch 84
Loss = 6.2412e-01, PNorm = 37.2363, GNorm = 1.6708, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.618626
Epoch 85
Validation binary_cross_entropy = 0.520648
Epoch 86
Validation binary_cross_entropy = 0.477964
Epoch 87
Validation binary_cross_entropy = 0.477164
Epoch 88
Validation binary_cross_entropy = 0.514648
Epoch 89
Loss = 6.2144e-01, PNorm = 37.2852, GNorm = 1.5728, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.506321
Epoch 90
Validation binary_cross_entropy = 0.513248
Epoch 91
Validation binary_cross_entropy = 0.500628
Epoch 92
Validation binary_cross_entropy = 0.491911
Epoch 93
Validation binary_cross_entropy = 0.491561
Epoch 94
Loss = 5.7887e-01, PNorm = 37.3218, GNorm = 1.2740, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.501656
Epoch 95
Validation binary_cross_entropy = 0.522524
Epoch 96
Validation binary_cross_entropy = 0.511156
Epoch 97
Validation binary_cross_entropy = 0.535575
Epoch 98
Validation binary_cross_entropy = 0.537712
Epoch 99
Loss = 5.8262e-01, PNorm = 37.3641, GNorm = 1.1838, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.534304
Epoch 100
Validation binary_cross_entropy = 0.524630
Epoch 101
Validation binary_cross_entropy = 0.540059
Epoch 102
Validation binary_cross_entropy = 0.525918
Epoch 103
Validation binary_cross_entropy = 0.484472
Epoch 104
Loss = 6.0785e-01, PNorm = 37.4057, GNorm = 1.4322, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.436126
Epoch 105
Validation binary_cross_entropy = 0.449663
Epoch 106
Validation binary_cross_entropy = 0.510181
Epoch 107
Validation binary_cross_entropy = 0.549764
Epoch 108
Validation binary_cross_entropy = 0.535023
Epoch 109
Loss = 6.0023e-01, PNorm = 37.4540, GNorm = 1.5903, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.477675
Epoch 110
Validation binary_cross_entropy = 0.442258
Epoch 111
Validation binary_cross_entropy = 0.467276
Epoch 112
Validation binary_cross_entropy = 0.520578
Epoch 113
Validation binary_cross_entropy = 0.566143
Epoch 114
Loss = 6.2103e-01, PNorm = 37.4963, GNorm = 1.4438, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.583740
Epoch 115
Validation binary_cross_entropy = 0.603180
Epoch 116
Validation binary_cross_entropy = 0.562381
Epoch 117
Validation binary_cross_entropy = 0.511728
Epoch 118
Validation binary_cross_entropy = 0.498038
Epoch 119
Loss = 5.5205e-01, PNorm = 37.5446, GNorm = 1.0717, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.513342
Epoch 120
Validation binary_cross_entropy = 0.502506
Epoch 121
Validation binary_cross_entropy = 0.526920
Epoch 122
Validation binary_cross_entropy = 0.594286
Epoch 123
Validation binary_cross_entropy = 0.530009
Epoch 124
Loss = 5.9018e-01, PNorm = 37.5921, GNorm = 1.7056, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.446685
Epoch 125
Validation binary_cross_entropy = 0.457203
Epoch 126
Validation binary_cross_entropy = 0.517791
Epoch 127
Validation binary_cross_entropy = 0.522300
Epoch 128
Validation binary_cross_entropy = 0.518858
Epoch 129
Loss = 5.9631e-01, PNorm = 37.6373, GNorm = 1.4262, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.490855
Epoch 130
Validation binary_cross_entropy = 0.498646
Epoch 131
Validation binary_cross_entropy = 0.524959
Epoch 132
Validation binary_cross_entropy = 0.568726
Epoch 133
Validation binary_cross_entropy = 0.562322
Epoch 134
Loss = 5.6750e-01, PNorm = 37.6706, GNorm = 1.0241, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.542134
Epoch 135
Validation binary_cross_entropy = 0.514372
Epoch 136
Validation binary_cross_entropy = 0.500249
Epoch 137
Validation binary_cross_entropy = 0.508775
Epoch 138
Validation binary_cross_entropy = 0.530907
Epoch 139
Loss = 5.7205e-01, PNorm = 37.7053, GNorm = 1.2507, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.588008
Epoch 140
Validation binary_cross_entropy = 0.578198
Epoch 141
Validation binary_cross_entropy = 0.544214
Epoch 142
Validation binary_cross_entropy = 0.525620
Epoch 143
Validation binary_cross_entropy = 0.529713
Epoch 144
Loss = 6.1627e-01, PNorm = 37.7522, GNorm = 1.1501, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.544478
Epoch 145
Validation binary_cross_entropy = 0.546162
Epoch 146
Validation binary_cross_entropy = 0.556153
Epoch 147
Validation binary_cross_entropy = 0.552186
Epoch 148
Validation binary_cross_entropy = 0.564328
Epoch 149
Loss = 5.9553e-01, PNorm = 37.7923, GNorm = 1.1362, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.537182
Epoch 150
Validation binary_cross_entropy = 0.505989
Epoch 151
Validation binary_cross_entropy = 0.521420
Epoch 152
Validation binary_cross_entropy = 0.541672
Epoch 153
Validation binary_cross_entropy = 0.549300
Epoch 154
Loss = 6.1375e-01, PNorm = 37.8421, GNorm = 1.1373, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.560867
Epoch 155
Validation binary_cross_entropy = 0.582543
Epoch 156
Validation binary_cross_entropy = 0.569679
Epoch 157
Validation binary_cross_entropy = 0.556529
Epoch 158
Validation binary_cross_entropy = 0.498935
Epoch 159
Loss = 6.1705e-01, PNorm = 37.8874, GNorm = 1.0466, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.497166
Epoch 160
Validation binary_cross_entropy = 0.519811
Epoch 161
Validation binary_cross_entropy = 0.550860
Epoch 162
Validation binary_cross_entropy = 0.566553
Epoch 163
Validation binary_cross_entropy = 0.556943
Epoch 164
Loss = 5.7943e-01, PNorm = 37.9287, GNorm = 1.0254, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.539253
Epoch 165
Validation binary_cross_entropy = 0.520343
Epoch 166
Validation binary_cross_entropy = 0.510515
Epoch 167
Validation binary_cross_entropy = 0.512531
Epoch 168
Validation binary_cross_entropy = 0.516335
Epoch 169
Loss = 6.0089e-01, PNorm = 37.9643, GNorm = 1.0202, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.535452
Epoch 170
Validation binary_cross_entropy = 0.550539
Epoch 171
Validation binary_cross_entropy = 0.634732
Epoch 172
Validation binary_cross_entropy = 0.584325
Epoch 173
Validation binary_cross_entropy = 0.499272
Epoch 174
Loss = 6.2370e-01, PNorm = 37.9924, GNorm = 0.9379, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.482288
Epoch 175
Validation binary_cross_entropy = 0.506593
Epoch 176
Validation binary_cross_entropy = 0.526974
Epoch 177
Validation binary_cross_entropy = 0.533902
Epoch 178
Validation binary_cross_entropy = 0.539237
Epoch 179
Loss = 5.9796e-01, PNorm = 38.0232, GNorm = 1.0263, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.551375
Epoch 180
Validation binary_cross_entropy = 0.548674
Epoch 181
Validation binary_cross_entropy = 0.541530
Epoch 182
Validation binary_cross_entropy = 0.532386
Epoch 183
Validation binary_cross_entropy = 0.526944
Epoch 184
Loss = 6.0143e-01, PNorm = 38.0531, GNorm = 1.2174, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.528904
Epoch 185
Validation binary_cross_entropy = 0.545502
Epoch 186
Validation binary_cross_entropy = 0.567754
Epoch 187
Validation binary_cross_entropy = 0.585210
Epoch 188
Validation binary_cross_entropy = 0.566586
Epoch 189
Loss = 5.6938e-01, PNorm = 38.0824, GNorm = 0.9313, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.552690
Epoch 190
Validation binary_cross_entropy = 0.544818
Epoch 191
Validation binary_cross_entropy = 0.542954
Epoch 192
Validation binary_cross_entropy = 0.533664
Epoch 193
Validation binary_cross_entropy = 0.537181
Epoch 194
Loss = 5.9076e-01, PNorm = 38.1141, GNorm = 0.7328, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.558447
Epoch 195
Validation binary_cross_entropy = 0.572748
Epoch 196
Validation binary_cross_entropy = 0.584112
Epoch 197
Validation binary_cross_entropy = 0.573665
Epoch 198
Validation binary_cross_entropy = 0.555952
Epoch 199
Loss = 5.8869e-01, PNorm = 38.1411, GNorm = 1.0443, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.540363
Epoch 200
Validation binary_cross_entropy = 0.521886
Epoch 201
Validation binary_cross_entropy = 0.521491
Epoch 202
Validation binary_cross_entropy = 0.519374
Epoch 203
Validation binary_cross_entropy = 0.512490
Epoch 204
Loss = 6.2683e-01, PNorm = 38.1692, GNorm = 0.8079, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.517706
Epoch 205
Validation binary_cross_entropy = 0.548217
Epoch 206
Validation binary_cross_entropy = 0.580167
Epoch 207
Validation binary_cross_entropy = 0.578063
Epoch 208
Validation binary_cross_entropy = 0.565605
Epoch 209
Loss = 5.7999e-01, PNorm = 38.2006, GNorm = 0.8807, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.557292
Epoch 210
Validation binary_cross_entropy = 0.573668
Epoch 211
Validation binary_cross_entropy = 0.564933
Epoch 212
Validation binary_cross_entropy = 0.566845
Epoch 213
Validation binary_cross_entropy = 0.558181
Epoch 214
Loss = 5.6463e-01, PNorm = 38.2375, GNorm = 0.9039, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.548458
Epoch 215
Validation binary_cross_entropy = 0.544723
Epoch 216
Validation binary_cross_entropy = 0.541216
Epoch 217
Validation binary_cross_entropy = 0.534086
Epoch 218
Validation binary_cross_entropy = 0.515711
Epoch 219
Loss = 5.8977e-01, PNorm = 38.2795, GNorm = 1.0512, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.546905
Epoch 220
Validation binary_cross_entropy = 0.568168
Epoch 221
Validation binary_cross_entropy = 0.551581
Epoch 222
Validation binary_cross_entropy = 0.547582
Epoch 223
Validation binary_cross_entropy = 0.537466
Epoch 224
Loss = 5.8104e-01, PNorm = 38.3221, GNorm = 1.0909, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.528409
Epoch 225
Validation binary_cross_entropy = 0.528031
Epoch 226
Validation binary_cross_entropy = 0.509891
Epoch 227
Validation binary_cross_entropy = 0.498209
Epoch 228
Validation binary_cross_entropy = 0.499199
Epoch 229
Loss = 5.6420e-01, PNorm = 38.3651, GNorm = 0.9061, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.485381
Epoch 230
Validation binary_cross_entropy = 0.483315
Epoch 231
Validation binary_cross_entropy = 0.504622
Epoch 232
Validation binary_cross_entropy = 0.533501
Epoch 233
Validation binary_cross_entropy = 0.557222
Epoch 234
Loss = 6.4374e-01, PNorm = 38.3975, GNorm = 0.9455, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.566056
Epoch 235
Validation binary_cross_entropy = 0.566649
Epoch 236
Validation binary_cross_entropy = 0.561524
Epoch 237
Validation binary_cross_entropy = 0.541205
Epoch 238
Validation binary_cross_entropy = 0.513551
Epoch 239
Loss = 6.0495e-01, PNorm = 38.4292, GNorm = 1.0545, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.496253
Epoch 240
Validation binary_cross_entropy = 0.505208
Epoch 241
Validation binary_cross_entropy = 0.531219
Epoch 242
Validation binary_cross_entropy = 0.551034
Epoch 243
Validation binary_cross_entropy = 0.556021
Epoch 244
Loss = 5.5028e-01, PNorm = 38.4687, GNorm = 1.0216, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.538524
Epoch 245
Validation binary_cross_entropy = 0.524111
Epoch 246
Validation binary_cross_entropy = 0.518975
Epoch 247
Validation binary_cross_entropy = 0.514823
Epoch 248
Validation binary_cross_entropy = 0.526625
Epoch 249
Loss = 6.1534e-01, PNorm = 38.5021, GNorm = 0.9315, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.540867
Epoch 250
Validation binary_cross_entropy = 0.563214
Epoch 251
Validation binary_cross_entropy = 0.589126
Epoch 252
Validation binary_cross_entropy = 0.590568
Epoch 253
Validation binary_cross_entropy = 0.576892
Epoch 254
Loss = 6.3667e-01, PNorm = 38.5393, GNorm = 0.8284, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.565299
Epoch 255
Validation binary_cross_entropy = 0.551562
Epoch 256
Validation binary_cross_entropy = 0.542453
Epoch 257
Validation binary_cross_entropy = 0.538760
Epoch 258
Validation binary_cross_entropy = 0.535347
Epoch 259
Loss = 5.8989e-01, PNorm = 38.5819, GNorm = 0.7380, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.543396
Epoch 260
Validation binary_cross_entropy = 0.551275
Epoch 261
Validation binary_cross_entropy = 0.555509
Epoch 262
Validation binary_cross_entropy = 0.557976
Epoch 263
Validation binary_cross_entropy = 0.545451
Epoch 264
Loss = 5.5096e-01, PNorm = 38.6158, GNorm = 0.8381, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.530358
Epoch 265
Validation binary_cross_entropy = 0.529198
Epoch 266
Validation binary_cross_entropy = 0.523902
Epoch 267
Validation binary_cross_entropy = 0.547529
Epoch 268
Validation binary_cross_entropy = 0.546909
Epoch 269
Loss = 5.7194e-01, PNorm = 38.6462, GNorm = 1.0410, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.532001
Epoch 270
Validation binary_cross_entropy = 0.504113
Epoch 271
Validation binary_cross_entropy = 0.491494
Epoch 272
Validation binary_cross_entropy = 0.507235
Epoch 273
Validation binary_cross_entropy = 0.538063
Epoch 274
Loss = 6.1560e-01, PNorm = 38.6924, GNorm = 1.8171, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.561008
Epoch 275
Validation binary_cross_entropy = 0.543357
Epoch 276
Validation binary_cross_entropy = 0.538021
Epoch 277
Validation binary_cross_entropy = 0.541627
Epoch 278
Validation binary_cross_entropy = 0.557737
Epoch 279
Loss = 5.8566e-01, PNorm = 38.7270, GNorm = 0.8185, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.579090
Epoch 280
Validation binary_cross_entropy = 0.597060
Epoch 281
Validation binary_cross_entropy = 0.614062
Epoch 282
Validation binary_cross_entropy = 0.622239
Epoch 283
Validation binary_cross_entropy = 0.633112
Epoch 284
Loss = 5.4355e-01, PNorm = 38.7682, GNorm = 0.8964, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.615259
Epoch 285
Validation binary_cross_entropy = 0.587895
Epoch 286
Validation binary_cross_entropy = 0.563654
Epoch 287
Validation binary_cross_entropy = 0.552466
Epoch 288
Validation binary_cross_entropy = 0.552922
Epoch 289
Loss = 5.6030e-01, PNorm = 38.7985, GNorm = 0.6780, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.563515
Epoch 290
Validation binary_cross_entropy = 0.577667
Epoch 291
Validation binary_cross_entropy = 0.582788
Epoch 292
Validation binary_cross_entropy = 0.582750
Epoch 293
Validation binary_cross_entropy = 0.587039
Epoch 294
Loss = 5.7462e-01, PNorm = 38.8271, GNorm = 0.7738, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.602510
Epoch 295
Validation binary_cross_entropy = 0.607012
Epoch 296
Validation binary_cross_entropy = 0.589365
Epoch 297
Validation binary_cross_entropy = 0.575501
Epoch 298
Validation binary_cross_entropy = 0.564521
Epoch 299
Loss = 5.9440e-01, PNorm = 38.8553, GNorm = 0.9898, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.549717
Model 0 best validation binary_cross_entropy = 0.291981 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.225227
Ensemble test binary_cross_entropy = 0.225227
10-fold cross validation
	Seed 0 ==> test binary_cross_entropy = 0.242730
	Seed 1 ==> test binary_cross_entropy = 0.241346
	Seed 2 ==> test binary_cross_entropy = 0.229428
	Seed 3 ==> test binary_cross_entropy = 0.220859
	Seed 4 ==> test binary_cross_entropy = 0.231028
	Seed 5 ==> test binary_cross_entropy = 0.233865
	Seed 6 ==> test binary_cross_entropy = 0.234482
	Seed 7 ==> test binary_cross_entropy = 0.223972
	Seed 8 ==> test binary_cross_entropy = 0.229356
	Seed 9 ==> test binary_cross_entropy = 0.225227
Overall test binary_cross_entropy = 0.231229 +/- 0.006747
Elapsed time = 0:03:33
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.30000000000000004,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/train_binary_cross_entropy.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 500,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 500,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'binary_cross_entropy',
 'metrics': ['binary_cross_entropy'],
 'minimize_score': True,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_feats_no_mpnn_from_binary_cross_entropy',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/test_binary_cross_entropy.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/from_cp/val_binary_cross_entropy.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.333326
Epoch 1
Validation binary_cross_entropy = 0.294499
Epoch 2
Validation binary_cross_entropy = 0.350152
Epoch 3
Validation binary_cross_entropy = 1.048792
Epoch 4
Loss = 7.7798e-01, PNorm = 36.3707, GNorm = 6.8975, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.750638
Epoch 5
Validation binary_cross_entropy = 0.298783
Epoch 6
Validation binary_cross_entropy = 0.292323
Epoch 7
Validation binary_cross_entropy = 0.475865
Epoch 8
Validation binary_cross_entropy = 1.060587
Epoch 9
Loss = 7.7867e-01, PNorm = 36.4349, GNorm = 7.1397, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.540949
Epoch 10
Validation binary_cross_entropy = 0.315338
Epoch 11
Validation binary_cross_entropy = 0.333316
Epoch 12
Validation binary_cross_entropy = 0.516215
Epoch 13
Validation binary_cross_entropy = 0.748781
Epoch 14
Loss = 7.7214e-01, PNorm = 36.5120, GNorm = 3.3410, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.416929
Epoch 15
Validation binary_cross_entropy = 0.338526
Epoch 16
Validation binary_cross_entropy = 0.367674
Epoch 17
Validation binary_cross_entropy = 0.476472
Epoch 18
Validation binary_cross_entropy = 0.572924
Epoch 19
Loss = 6.5176e-01, PNorm = 36.5748, GNorm = 2.1422, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.492920
Epoch 20
Validation binary_cross_entropy = 0.388994
Epoch 21
Validation binary_cross_entropy = 0.406263
Epoch 22
Validation binary_cross_entropy = 0.500623
Epoch 23
Validation binary_cross_entropy = 0.592406
Epoch 24
Loss = 6.0365e-01, PNorm = 36.6239, GNorm = 3.3411, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.492635
Epoch 25
Validation binary_cross_entropy = 0.393678
Epoch 26
Validation binary_cross_entropy = 0.420993
Epoch 27
Validation binary_cross_entropy = 0.576729
Epoch 28
Validation binary_cross_entropy = 0.649632
Epoch 29
Loss = 6.1655e-01, PNorm = 36.6733, GNorm = 2.4032, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.467546
Epoch 30
Validation binary_cross_entropy = 0.394056
Epoch 31
Validation binary_cross_entropy = 0.439496
Epoch 32
Validation binary_cross_entropy = 0.515696
Epoch 33
Validation binary_cross_entropy = 0.458310
Epoch 34
Loss = 6.8658e-01, PNorm = 36.7196, GNorm = 3.6411, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.398625
Epoch 35
Validation binary_cross_entropy = 0.471250
Epoch 36
Validation binary_cross_entropy = 0.569302
Epoch 37
Validation binary_cross_entropy = 0.497178
Epoch 38
Validation binary_cross_entropy = 0.403222
Epoch 39
Loss = 6.8925e-01, PNorm = 36.7628, GNorm = 2.4249, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.431270
Epoch 40
Validation binary_cross_entropy = 0.477242
Epoch 41
Validation binary_cross_entropy = 0.491928
Epoch 42
Validation binary_cross_entropy = 0.510615
Epoch 43
Validation binary_cross_entropy = 0.554803
Epoch 44
Loss = 5.9463e-01, PNorm = 36.8089, GNorm = 2.0413, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.526990
Epoch 45
Validation binary_cross_entropy = 0.531735
Epoch 46
Validation binary_cross_entropy = 0.514191
Epoch 47
Validation binary_cross_entropy = 0.488990
Epoch 48
Validation binary_cross_entropy = 0.502261
Epoch 49
Loss = 6.3286e-01, PNorm = 36.8581, GNorm = 1.6549, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.488281
Epoch 50
Validation binary_cross_entropy = 0.503776
Epoch 51
Validation binary_cross_entropy = 0.520929
Epoch 52
Validation binary_cross_entropy = 0.520679
Epoch 53
Validation binary_cross_entropy = 0.523586
Epoch 54
Loss = 6.3034e-01, PNorm = 36.9099, GNorm = 1.9821, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.547616
Epoch 55
Validation binary_cross_entropy = 0.522241
Epoch 56
Validation binary_cross_entropy = 0.522665
Epoch 57
Validation binary_cross_entropy = 0.548117
Epoch 58
Validation binary_cross_entropy = 0.558363
Epoch 59
Loss = 6.4409e-01, PNorm = 36.9642, GNorm = 2.1304, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.526611
Epoch 60
Validation binary_cross_entropy = 0.542720
Epoch 61
Validation binary_cross_entropy = 0.581880
Epoch 62
Validation binary_cross_entropy = 0.557039
Epoch 63
Validation binary_cross_entropy = 0.500821
Epoch 64
Loss = 5.8891e-01, PNorm = 37.0114, GNorm = 2.4837, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.464613
Epoch 65
Validation binary_cross_entropy = 0.489946
Epoch 66
Validation binary_cross_entropy = 0.524255
Epoch 67
Validation binary_cross_entropy = 0.533368
Epoch 68
Validation binary_cross_entropy = 0.501752
Epoch 69
Loss = 5.9674e-01, PNorm = 37.0580, GNorm = 1.3892, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.507469
Epoch 70
Validation binary_cross_entropy = 0.540383
Epoch 71
Validation binary_cross_entropy = 0.511983
Epoch 72
Validation binary_cross_entropy = 0.507980
Epoch 73
Validation binary_cross_entropy = 0.505125
Epoch 74
Loss = 6.2849e-01, PNorm = 37.1094, GNorm = 1.6884, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.501423
Epoch 75
Validation binary_cross_entropy = 0.516062
Epoch 76
Validation binary_cross_entropy = 0.503906
Epoch 77
Validation binary_cross_entropy = 0.513795
Epoch 78
Validation binary_cross_entropy = 0.501748
Epoch 79
Loss = 6.1521e-01, PNorm = 37.1509, GNorm = 1.5062, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.513248
Epoch 80
Validation binary_cross_entropy = 0.524209
Epoch 81
Validation binary_cross_entropy = 0.524203
Epoch 82
Validation binary_cross_entropy = 0.523019
Epoch 83
Validation binary_cross_entropy = 0.533378
Epoch 84
Loss = 6.3226e-01, PNorm = 37.1940, GNorm = 1.2008, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.540728
Epoch 85
Validation binary_cross_entropy = 0.543461
Epoch 86
Validation binary_cross_entropy = 0.518833
Epoch 87
Validation binary_cross_entropy = 0.513635
Epoch 88
Validation binary_cross_entropy = 0.523599
Epoch 89
Loss = 5.9518e-01, PNorm = 37.2329, GNorm = 1.2570, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.537010
Epoch 90
Validation binary_cross_entropy = 0.553327
Epoch 91
Validation binary_cross_entropy = 0.566343
Epoch 92
Validation binary_cross_entropy = 0.548122
Epoch 93
Validation binary_cross_entropy = 0.562777
Epoch 94
Loss = 5.8467e-01, PNorm = 37.2639, GNorm = 1.1151, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.524349
Epoch 95
Validation binary_cross_entropy = 0.509447
Epoch 96
Validation binary_cross_entropy = 0.519848
Epoch 97
Validation binary_cross_entropy = 0.521040
Epoch 98
Validation binary_cross_entropy = 0.546065
Epoch 99
Loss = 5.9052e-01, PNorm = 37.3022, GNorm = 1.2917, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.558842
Epoch 100
Validation binary_cross_entropy = 0.531196
Epoch 101
Validation binary_cross_entropy = 0.521819
Epoch 102
Validation binary_cross_entropy = 0.539682
Epoch 103
Validation binary_cross_entropy = 0.535437
Epoch 104
Loss = 5.9287e-01, PNorm = 37.3326, GNorm = 1.4972, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.525937
Epoch 105
Validation binary_cross_entropy = 0.536331
Epoch 106
Validation binary_cross_entropy = 0.541341
Epoch 107
Validation binary_cross_entropy = 0.531528
Epoch 108
Validation binary_cross_entropy = 0.521491
Epoch 109
Loss = 6.1050e-01, PNorm = 37.3655, GNorm = 1.1895, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.531990
Epoch 110
Validation binary_cross_entropy = 0.520485
Epoch 111
Validation binary_cross_entropy = 0.483616
Epoch 112
Validation binary_cross_entropy = 0.466129
Epoch 113
Validation binary_cross_entropy = 0.465617
Epoch 114
Loss = 6.0528e-01, PNorm = 37.4019, GNorm = 1.0002, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.500046
Epoch 115
Validation binary_cross_entropy = 0.513057
Epoch 116
Validation binary_cross_entropy = 0.504478
Epoch 117
Validation binary_cross_entropy = 0.493218
Epoch 118
Validation binary_cross_entropy = 0.482396
Epoch 119
Loss = 5.8486e-01, PNorm = 37.4354, GNorm = 1.4591, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.490340
Epoch 120
Validation binary_cross_entropy = 0.488470
Epoch 121
Validation binary_cross_entropy = 0.459638
Epoch 122
Validation binary_cross_entropy = 0.482860
Epoch 123
Validation binary_cross_entropy = 0.535258
Epoch 124
Loss = 5.9953e-01, PNorm = 37.4758, GNorm = 1.4155, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.460353
Epoch 125
Validation binary_cross_entropy = 0.413395
Epoch 126
Validation binary_cross_entropy = 0.424634
Epoch 127
Validation binary_cross_entropy = 0.469798
Epoch 128
Validation binary_cross_entropy = 0.583815
Epoch 129
Loss = 6.1094e-01, PNorm = 37.5198, GNorm = 2.1520, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.559223
Epoch 130
Validation binary_cross_entropy = 0.495470
Epoch 131
Validation binary_cross_entropy = 0.481218
Epoch 132
Validation binary_cross_entropy = 0.476074
Epoch 133
Validation binary_cross_entropy = 0.489602
Epoch 134
Loss = 5.5564e-01, PNorm = 37.5518, GNorm = 0.9410, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.538694
Epoch 135
Validation binary_cross_entropy = 0.598208
Epoch 136
Validation binary_cross_entropy = 0.598080
Epoch 137
Validation binary_cross_entropy = 0.564603
Epoch 138
Validation binary_cross_entropy = 0.534575
Epoch 139
Loss = 5.4961e-01, PNorm = 37.5810, GNorm = 1.1520, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.503477
Epoch 140
Validation binary_cross_entropy = 0.511569
Epoch 141
Validation binary_cross_entropy = 0.525551
Epoch 142
Validation binary_cross_entropy = 0.564903
Epoch 143
Validation binary_cross_entropy = 0.548999
Epoch 144
Loss = 6.2252e-01, PNorm = 37.6105, GNorm = 0.8672, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.567250
Epoch 145
Validation binary_cross_entropy = 0.572839
Epoch 146
Validation binary_cross_entropy = 0.591293
Epoch 147
Validation binary_cross_entropy = 0.571516
Epoch 148
Validation binary_cross_entropy = 0.536943
Epoch 149
Loss = 5.4837e-01, PNorm = 37.6483, GNorm = 1.0690, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.513527
Epoch 150
Validation binary_cross_entropy = 0.503092
Epoch 151
Validation binary_cross_entropy = 0.509460
Epoch 152
Validation binary_cross_entropy = 0.519744
Epoch 153
Validation binary_cross_entropy = 0.535363
Epoch 154
Loss = 5.9114e-01, PNorm = 37.6855, GNorm = 1.0126, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.551180
Epoch 155
Validation binary_cross_entropy = 0.580912
Epoch 156
Validation binary_cross_entropy = 0.585495
Epoch 157
Validation binary_cross_entropy = 0.555838
Epoch 158
Validation binary_cross_entropy = 0.508733
Epoch 159
Loss = 5.8722e-01, PNorm = 37.7175, GNorm = 1.2443, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.480871
Epoch 160
Validation binary_cross_entropy = 0.485148
Epoch 161
Validation binary_cross_entropy = 0.488876
Epoch 162
Validation binary_cross_entropy = 0.521924
Epoch 163
Validation binary_cross_entropy = 0.554419
Epoch 164
Loss = 6.1636e-01, PNorm = 37.7577, GNorm = 0.9905, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.580493
Epoch 165
Validation binary_cross_entropy = 0.587055
Epoch 166
Validation binary_cross_entropy = 0.557609
Epoch 167
Validation binary_cross_entropy = 0.525878
Epoch 168
Validation binary_cross_entropy = 0.496700
Epoch 169
Loss = 5.8291e-01, PNorm = 37.8018, GNorm = 1.3625, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.468943
Epoch 170
Validation binary_cross_entropy = 0.489861
Epoch 171
Validation binary_cross_entropy = 0.516578
Epoch 172
Validation binary_cross_entropy = 0.536811
Epoch 173
Validation binary_cross_entropy = 0.554184
Epoch 174
Loss = 6.2798e-01, PNorm = 37.8324, GNorm = 0.9686, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.570499
Epoch 175
Validation binary_cross_entropy = 0.567139
Epoch 176
Validation binary_cross_entropy = 0.552015
Epoch 177
Validation binary_cross_entropy = 0.569062
Epoch 178
Validation binary_cross_entropy = 0.558367
Epoch 179
Loss = 6.0943e-01, PNorm = 37.8643, GNorm = 1.0785, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.527790
Epoch 180
Validation binary_cross_entropy = 0.528196
Epoch 181
Validation binary_cross_entropy = 0.529220
Epoch 182
Validation binary_cross_entropy = 0.524392
Epoch 183
Validation binary_cross_entropy = 0.531632
Epoch 184
Loss = 5.7949e-01, PNorm = 37.8944, GNorm = 0.7592, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.553682
Epoch 185
Validation binary_cross_entropy = 0.557457
Epoch 186
Validation binary_cross_entropy = 0.552503
Epoch 187
Validation binary_cross_entropy = 0.525912
Epoch 188
Validation binary_cross_entropy = 0.495453
Epoch 189
Loss = 5.8039e-01, PNorm = 37.9267, GNorm = 0.9376, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.482307
Epoch 190
Validation binary_cross_entropy = 0.487544
Epoch 191
Validation binary_cross_entropy = 0.510237
Epoch 192
Validation binary_cross_entropy = 0.509903
Epoch 193
Validation binary_cross_entropy = 0.514605
Epoch 194
Loss = 5.8978e-01, PNorm = 37.9599, GNorm = 0.9136, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.522668
Epoch 195
Validation binary_cross_entropy = 0.529752
Epoch 196
Validation binary_cross_entropy = 0.557674
Epoch 197
Validation binary_cross_entropy = 0.567321
Epoch 198
Validation binary_cross_entropy = 0.556815
Epoch 199
Loss = 6.1950e-01, PNorm = 37.9889, GNorm = 0.9415, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.535936
Epoch 200
Validation binary_cross_entropy = 0.519476
Epoch 201
Validation binary_cross_entropy = 0.530751
Epoch 202
Validation binary_cross_entropy = 0.556441
Epoch 203
Validation binary_cross_entropy = 0.554583
Epoch 204
Loss = 5.7413e-01, PNorm = 38.0255, GNorm = 1.0351, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.527696
Epoch 205
Validation binary_cross_entropy = 0.515707
Epoch 206
Validation binary_cross_entropy = 0.523562
Epoch 207
Validation binary_cross_entropy = 0.540083
Epoch 208
Validation binary_cross_entropy = 0.548387
Epoch 209
Loss = 5.7131e-01, PNorm = 38.0556, GNorm = 0.6077, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.566522
Epoch 210
Validation binary_cross_entropy = 0.575844
Epoch 211
Validation binary_cross_entropy = 0.563760
Epoch 212
Validation binary_cross_entropy = 0.534118
Epoch 213
Validation binary_cross_entropy = 0.540977
Epoch 214
Loss = 6.1322e-01, PNorm = 38.0903, GNorm = 0.8010, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.559557
Epoch 215
Validation binary_cross_entropy = 0.566928
Epoch 216
Validation binary_cross_entropy = 0.586825
Epoch 217
Validation binary_cross_entropy = 0.595574
Epoch 218
Validation binary_cross_entropy = 0.581267
Epoch 219
Loss = 5.9471e-01, PNorm = 38.1213, GNorm = 0.7572, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.567205
Epoch 220
Validation binary_cross_entropy = 0.548782
Epoch 221
Validation binary_cross_entropy = 0.538718
Epoch 222
Validation binary_cross_entropy = 0.520506
Epoch 223
Validation binary_cross_entropy = 0.519445
Epoch 224
Loss = 5.9152e-01, PNorm = 38.1572, GNorm = 0.9446, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.511338
Epoch 225
Validation binary_cross_entropy = 0.529717
Epoch 226
Validation binary_cross_entropy = 0.557047
Epoch 227
Validation binary_cross_entropy = 0.562065
Epoch 228
Validation binary_cross_entropy = 0.557321
Epoch 229
Loss = 6.1344e-01, PNorm = 38.1846, GNorm = 1.1232, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.564294
Epoch 230
Validation binary_cross_entropy = 0.568523
Epoch 231
Validation binary_cross_entropy = 0.569594
Epoch 232
Validation binary_cross_entropy = 0.554839
Epoch 233
Validation binary_cross_entropy = 0.555396
Epoch 234
Loss = 5.8007e-01, PNorm = 38.2079, GNorm = 0.7247, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.545451
Epoch 235
Validation binary_cross_entropy = 0.532496
Epoch 236
Validation binary_cross_entropy = 0.520489
Epoch 237
Validation binary_cross_entropy = 0.524708
Epoch 238
Validation binary_cross_entropy = 0.555605
Epoch 239
Loss = 5.8835e-01, PNorm = 38.2271, GNorm = 0.6063, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.587420
Epoch 240
Validation binary_cross_entropy = 0.613946
Epoch 241
Validation binary_cross_entropy = 0.624380
Epoch 242
Validation binary_cross_entropy = 0.622735
Epoch 243
Validation binary_cross_entropy = 0.606956
Epoch 244
Loss = 5.8158e-01, PNorm = 38.2593, GNorm = 0.6757, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.591728
Epoch 245
Validation binary_cross_entropy = 0.567768
Epoch 246
Validation binary_cross_entropy = 0.546930
Epoch 247
Validation binary_cross_entropy = 0.530389
Epoch 248
Validation binary_cross_entropy = 0.538337
Epoch 249
Loss = 6.0769e-01, PNorm = 38.2957, GNorm = 0.7043, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.552135
Epoch 250
Validation binary_cross_entropy = 0.576190
Epoch 251
Validation binary_cross_entropy = 0.593250
Epoch 252
Validation binary_cross_entropy = 0.598494
Epoch 253
Validation binary_cross_entropy = 0.599411
Epoch 254
Loss = 5.7319e-01, PNorm = 38.3186, GNorm = 0.6881, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.597522
Epoch 255
Validation binary_cross_entropy = 0.592830
Epoch 256
Validation binary_cross_entropy = 0.599384
Epoch 257
Validation binary_cross_entropy = 0.602021
Epoch 258
Validation binary_cross_entropy = 0.612093
Epoch 259
Loss = 5.8079e-01, PNorm = 38.3515, GNorm = 0.7507, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.612396
Epoch 260
Validation binary_cross_entropy = 0.602800
Epoch 261
Validation binary_cross_entropy = 0.586192
Epoch 262
Validation binary_cross_entropy = 0.586260
Epoch 263
Validation binary_cross_entropy = 0.566298
Epoch 264
Loss = 6.4377e-01, PNorm = 38.3784, GNorm = 0.8138, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.558076
Epoch 265
Validation binary_cross_entropy = 0.539940
Epoch 266
Validation binary_cross_entropy = 0.501498
Epoch 267
Validation binary_cross_entropy = 0.521134
Epoch 268
Validation binary_cross_entropy = 0.584296
Epoch 269
Loss = 5.8711e-01, PNorm = 38.3986, GNorm = 0.7396, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.624992
Epoch 270
Validation binary_cross_entropy = 0.656317
Epoch 271
Validation binary_cross_entropy = 0.658212
Epoch 272
Validation binary_cross_entropy = 0.643411
Epoch 273
Validation binary_cross_entropy = 0.620583
Epoch 274
Loss = 5.6871e-01, PNorm = 38.4126, GNorm = 0.6286, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.602365
Epoch 275
Validation binary_cross_entropy = 0.585890
Epoch 276
Validation binary_cross_entropy = 0.568168
Epoch 277
Validation binary_cross_entropy = 0.555639
Epoch 278
Validation binary_cross_entropy = 0.560132
Epoch 279
Loss = 5.6435e-01, PNorm = 38.4410, GNorm = 0.9621, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.564589
Epoch 280
Validation binary_cross_entropy = 0.586343
Epoch 281
Validation binary_cross_entropy = 0.613588
Epoch 282
Validation binary_cross_entropy = 0.640037
Epoch 283
Validation binary_cross_entropy = 0.653952
Epoch 284
Loss = 6.2330e-01, PNorm = 38.4751, GNorm = 0.7933, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.633315
Epoch 285
Validation binary_cross_entropy = 0.620232
Epoch 286
Validation binary_cross_entropy = 0.621746
Epoch 287
Validation binary_cross_entropy = 0.615399
Epoch 288
Validation binary_cross_entropy = 0.611144
Epoch 289
Loss = 6.1208e-01, PNorm = 38.5070, GNorm = 1.0044, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.606671
Epoch 290
Validation binary_cross_entropy = 0.615518
Epoch 291
Validation binary_cross_entropy = 0.616406
Epoch 292
Validation binary_cross_entropy = 0.616403
Epoch 293
Validation binary_cross_entropy = 0.605983
Epoch 294
Loss = 5.7274e-01, PNorm = 38.5409, GNorm = 0.6753, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.589693
Epoch 295
Validation binary_cross_entropy = 0.569547
Epoch 296
Validation binary_cross_entropy = 0.551282
Epoch 297
Validation binary_cross_entropy = 0.538237
Epoch 298
Validation binary_cross_entropy = 0.542541
Epoch 299
Loss = 5.8256e-01, PNorm = 38.5763, GNorm = 0.7849, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.563241
Model 0 best validation binary_cross_entropy = 0.292323 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.242730
Ensemble test binary_cross_entropy = 0.242730
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.343403
Epoch 1
Validation binary_cross_entropy = 0.292358
Epoch 2
Validation binary_cross_entropy = 0.345813
Epoch 3
Validation binary_cross_entropy = 0.899165
Epoch 4
Loss = 8.2902e-01, PNorm = 36.3709, GNorm = 8.5627, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.585600
Epoch 5
Validation binary_cross_entropy = 0.292050
Epoch 6
Validation binary_cross_entropy = 0.303023
Epoch 7
Validation binary_cross_entropy = 0.626996
Epoch 8
Validation binary_cross_entropy = 0.754653
Epoch 9
Loss = 6.4145e-01, PNorm = 36.4436, GNorm = 3.3737, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.353788
Epoch 10
Validation binary_cross_entropy = 0.347475
Epoch 11
Validation binary_cross_entropy = 0.436285
Epoch 12
Validation binary_cross_entropy = 0.486491
Epoch 13
Validation binary_cross_entropy = 0.466893
Epoch 14
Loss = 7.1655e-01, PNorm = 36.5071, GNorm = 2.7379, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.496616
Epoch 15
Validation binary_cross_entropy = 0.493282
Epoch 16
Validation binary_cross_entropy = 0.442232
Epoch 17
Validation binary_cross_entropy = 0.477517
Epoch 18
Validation binary_cross_entropy = 0.462853
Epoch 19
Loss = 6.9987e-01, PNorm = 36.5651, GNorm = 2.6149, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.533592
Epoch 20
Validation binary_cross_entropy = 0.553612
Epoch 21
Validation binary_cross_entropy = 0.489196
Epoch 22
Validation binary_cross_entropy = 0.370071
Epoch 23
Validation binary_cross_entropy = 0.361208
Epoch 24
Loss = 6.1595e-01, PNorm = 36.6275, GNorm = 2.7627, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.539271
Epoch 25
Validation binary_cross_entropy = 0.515838
Epoch 26
Validation binary_cross_entropy = 0.363765
Epoch 27
Validation binary_cross_entropy = 0.417896
Epoch 28
Validation binary_cross_entropy = 0.665004
Epoch 29
Loss = 7.0943e-01, PNorm = 36.6807, GNorm = 4.0158, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.602964
Epoch 30
Validation binary_cross_entropy = 0.420326
Epoch 31
Validation binary_cross_entropy = 0.436922
Epoch 32
Validation binary_cross_entropy = 0.557793
Epoch 33
Validation binary_cross_entropy = 0.550461
Epoch 34
Loss = 6.2622e-01, PNorm = 36.7336, GNorm = 2.1519, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.456534
Epoch 35
Validation binary_cross_entropy = 0.447558
Epoch 36
Validation binary_cross_entropy = 0.510322
Epoch 37
Validation binary_cross_entropy = 0.526915
Epoch 38
Validation binary_cross_entropy = 0.508085
Epoch 39
Loss = 6.4005e-01, PNorm = 36.7840, GNorm = 1.7340, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.481516
Epoch 40
Validation binary_cross_entropy = 0.473629
Epoch 41
Validation binary_cross_entropy = 0.564007
Epoch 42
Validation binary_cross_entropy = 0.647046
Epoch 43
Validation binary_cross_entropy = 0.666216
Epoch 44
Loss = 6.2785e-01, PNorm = 36.8364, GNorm = 1.7010, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.506789
Epoch 45
Validation binary_cross_entropy = 0.448392
Epoch 46
Validation binary_cross_entropy = 0.470450
Epoch 47
Validation binary_cross_entropy = 0.605393
Epoch 48
Validation binary_cross_entropy = 0.570992
Epoch 49
Loss = 6.7867e-01, PNorm = 36.8876, GNorm = 1.7488, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.530889
Epoch 50
Validation binary_cross_entropy = 0.459768
Epoch 51
Validation binary_cross_entropy = 0.433915
Epoch 52
Validation binary_cross_entropy = 0.481086
Epoch 53
Validation binary_cross_entropy = 0.542134
Epoch 54
Loss = 6.6952e-01, PNorm = 36.9387, GNorm = 2.0413, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.589215
Epoch 55
Validation binary_cross_entropy = 0.539493
Epoch 56
Validation binary_cross_entropy = 0.493235
Epoch 57
Validation binary_cross_entropy = 0.465329
Epoch 58
Validation binary_cross_entropy = 0.466136
Epoch 59
Loss = 5.9283e-01, PNorm = 36.9930, GNorm = 1.5904, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.535448
Epoch 60
Validation binary_cross_entropy = 0.628935
Epoch 61
Validation binary_cross_entropy = 0.586933
Epoch 62
Validation binary_cross_entropy = 0.493327
Epoch 63
Validation binary_cross_entropy = 0.487830
Epoch 64
Loss = 5.9517e-01, PNorm = 37.0404, GNorm = 1.3715, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.542792
Epoch 65
Validation binary_cross_entropy = 0.597062
Epoch 66
Validation binary_cross_entropy = 0.590055
Epoch 67
Validation binary_cross_entropy = 0.529049
Epoch 68
Validation binary_cross_entropy = 0.498738
Epoch 69
Loss = 5.9133e-01, PNorm = 37.0904, GNorm = 1.5215, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.504419
Epoch 70
Validation binary_cross_entropy = 0.565453
Epoch 71
Validation binary_cross_entropy = 0.569208
Epoch 72
Validation binary_cross_entropy = 0.513466
Epoch 73
Validation binary_cross_entropy = 0.487613
Epoch 74
Loss = 6.1242e-01, PNorm = 37.1378, GNorm = 1.7642, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.484391
Epoch 75
Validation binary_cross_entropy = 0.488971
Epoch 76
Validation binary_cross_entropy = 0.519328
Epoch 77
Validation binary_cross_entropy = 0.538863
Epoch 78
Validation binary_cross_entropy = 0.549254
Epoch 79
Loss = 5.8324e-01, PNorm = 37.1720, GNorm = 1.3112, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.515844
Epoch 80
Validation binary_cross_entropy = 0.467752
Epoch 81
Validation binary_cross_entropy = 0.451659
Epoch 82
Validation binary_cross_entropy = 0.458840
Epoch 83
Validation binary_cross_entropy = 0.493328
Epoch 84
Loss = 6.0428e-01, PNorm = 37.2152, GNorm = 1.3611, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.537104
Epoch 85
Validation binary_cross_entropy = 0.563482
Epoch 86
Validation binary_cross_entropy = 0.544741
Epoch 87
Validation binary_cross_entropy = 0.486423
Epoch 88
Validation binary_cross_entropy = 0.459032
Epoch 89
Loss = 5.8961e-01, PNorm = 37.2576, GNorm = 1.2344, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.453141
Epoch 90
Validation binary_cross_entropy = 0.500433
Epoch 91
Validation binary_cross_entropy = 0.552384
Epoch 92
Validation binary_cross_entropy = 0.569210
Epoch 93
Validation binary_cross_entropy = 0.530372
Epoch 94
Loss = 6.3231e-01, PNorm = 37.3016, GNorm = 1.0897, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.485401
Epoch 95
Validation binary_cross_entropy = 0.479412
Epoch 96
Validation binary_cross_entropy = 0.474565
Epoch 97
Validation binary_cross_entropy = 0.492950
Epoch 98
Validation binary_cross_entropy = 0.528413
Epoch 99
Loss = 5.6139e-01, PNorm = 37.3409, GNorm = 1.5734, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.550858
Epoch 100
Validation binary_cross_entropy = 0.483518
Epoch 101
Validation binary_cross_entropy = 0.448815
Epoch 102
Validation binary_cross_entropy = 0.439971
Epoch 103
Validation binary_cross_entropy = 0.431131
Epoch 104
Loss = 6.2680e-01, PNorm = 37.3930, GNorm = 1.8671, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.455848
Epoch 105
Validation binary_cross_entropy = 0.518524
Epoch 106
Validation binary_cross_entropy = 0.505977
Epoch 107
Validation binary_cross_entropy = 0.448351
Epoch 108
Validation binary_cross_entropy = 0.436127
Epoch 109
Loss = 5.8790e-01, PNorm = 37.4377, GNorm = 1.5465, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.493497
Epoch 110
Validation binary_cross_entropy = 0.577997
Epoch 111
Validation binary_cross_entropy = 0.636066
Epoch 112
Validation binary_cross_entropy = 0.627475
Epoch 113
Validation binary_cross_entropy = 0.567699
Epoch 114
Loss = 5.8421e-01, PNorm = 37.4885, GNorm = 1.1470, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.507745
Epoch 115
Validation binary_cross_entropy = 0.474653
Epoch 116
Validation binary_cross_entropy = 0.493469
Epoch 117
Validation binary_cross_entropy = 0.512595
Epoch 118
Validation binary_cross_entropy = 0.527880
Epoch 119
Loss = 6.2188e-01, PNorm = 37.5349, GNorm = 0.9963, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.571070
Epoch 120
Validation binary_cross_entropy = 0.614850
Epoch 121
Validation binary_cross_entropy = 0.586325
Epoch 122
Validation binary_cross_entropy = 0.543695
Epoch 123
Validation binary_cross_entropy = 0.495815
Epoch 124
Loss = 5.9542e-01, PNorm = 37.5799, GNorm = 1.4925, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.479379
Epoch 125
Validation binary_cross_entropy = 0.501438
Epoch 126
Validation binary_cross_entropy = 0.500076
Epoch 127
Validation binary_cross_entropy = 0.512648
Epoch 128
Validation binary_cross_entropy = 0.524708
Epoch 129
Loss = 5.8440e-01, PNorm = 37.6308, GNorm = 1.0971, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.501023
Epoch 130
Validation binary_cross_entropy = 0.488364
Epoch 131
Validation binary_cross_entropy = 0.469189
Epoch 132
Validation binary_cross_entropy = 0.449587
Epoch 133
Validation binary_cross_entropy = 0.452342
Epoch 134
Loss = 6.2395e-01, PNorm = 37.6732, GNorm = 1.0406, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.502841
Epoch 135
Validation binary_cross_entropy = 0.566974
Epoch 136
Validation binary_cross_entropy = 0.591256
Epoch 137
Validation binary_cross_entropy = 0.582107
Epoch 138
Validation binary_cross_entropy = 0.559635
Epoch 139
Loss = 5.6468e-01, PNorm = 37.7205, GNorm = 1.0168, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.528707
Epoch 140
Validation binary_cross_entropy = 0.524066
Epoch 141
Validation binary_cross_entropy = 0.511848
Epoch 142
Validation binary_cross_entropy = 0.524972
Epoch 143
Validation binary_cross_entropy = 0.529464
Epoch 144
Loss = 5.7248e-01, PNorm = 37.7634, GNorm = 0.9025, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.542597
Epoch 145
Validation binary_cross_entropy = 0.541166
Epoch 146
Validation binary_cross_entropy = 0.550131
Epoch 147
Validation binary_cross_entropy = 0.554431
Epoch 148
Validation binary_cross_entropy = 0.542950
Epoch 149
Loss = 6.0047e-01, PNorm = 37.8053, GNorm = 1.2550, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.506046
Epoch 150
Validation binary_cross_entropy = 0.476008
Epoch 151
Validation binary_cross_entropy = 0.479200
Epoch 152
Validation binary_cross_entropy = 0.501779
Epoch 153
Validation binary_cross_entropy = 0.540518
Epoch 154
Loss = 5.9597e-01, PNorm = 37.8425, GNorm = 0.9627, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.541243
Epoch 155
Validation binary_cross_entropy = 0.549918
Epoch 156
Validation binary_cross_entropy = 0.553950
Epoch 157
Validation binary_cross_entropy = 0.553339
Epoch 158
Validation binary_cross_entropy = 0.557231
Epoch 159
Loss = 5.8693e-01, PNorm = 37.8776, GNorm = 0.8409, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.542154
Epoch 160
Validation binary_cross_entropy = 0.549987
Epoch 161
Validation binary_cross_entropy = 0.549500
Epoch 162
Validation binary_cross_entropy = 0.555310
Epoch 163
Validation binary_cross_entropy = 0.563357
Epoch 164
Loss = 6.1685e-01, PNorm = 37.9079, GNorm = 0.8323, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.559535
Epoch 165
Validation binary_cross_entropy = 0.570180
Epoch 166
Validation binary_cross_entropy = 0.547634
Epoch 167
Validation binary_cross_entropy = 0.518851
Epoch 168
Validation binary_cross_entropy = 0.487704
Epoch 169
Loss = 5.8483e-01, PNorm = 37.9351, GNorm = 0.9417, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.481190
Epoch 170
Validation binary_cross_entropy = 0.480521
Epoch 171
Validation binary_cross_entropy = 0.490811
Epoch 172
Validation binary_cross_entropy = 0.476090
Epoch 173
Validation binary_cross_entropy = 0.499380
Epoch 174
Loss = 6.1987e-01, PNorm = 37.9658, GNorm = 1.1857, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.536354
Epoch 175
Validation binary_cross_entropy = 0.561908
Epoch 176
Validation binary_cross_entropy = 0.558636
Epoch 177
Validation binary_cross_entropy = 0.548629
Epoch 178
Validation binary_cross_entropy = 0.530440
Epoch 179
Loss = 6.1649e-01, PNorm = 38.0025, GNorm = 1.0374, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.516899
Epoch 180
Validation binary_cross_entropy = 0.508072
Epoch 181
Validation binary_cross_entropy = 0.502639
Epoch 182
Validation binary_cross_entropy = 0.509468
Epoch 183
Validation binary_cross_entropy = 0.533777
Epoch 184
Loss = 5.7618e-01, PNorm = 38.0331, GNorm = 1.0272, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.543230
Epoch 185
Validation binary_cross_entropy = 0.530134
Epoch 186
Validation binary_cross_entropy = 0.524712
Epoch 187
Validation binary_cross_entropy = 0.529279
Epoch 188
Validation binary_cross_entropy = 0.538964
Epoch 189
Loss = 6.2350e-01, PNorm = 38.0638, GNorm = 1.3863, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.576197
Epoch 190
Validation binary_cross_entropy = 0.571110
Epoch 191
Validation binary_cross_entropy = 0.529148
Epoch 192
Validation binary_cross_entropy = 0.476857
Epoch 193
Validation binary_cross_entropy = 0.472366
Epoch 194
Loss = 6.1740e-01, PNorm = 38.1143, GNorm = 1.2164, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.520177
Epoch 195
Validation binary_cross_entropy = 0.578397
Epoch 196
Validation binary_cross_entropy = 0.651537
Epoch 197
Validation binary_cross_entropy = 0.662496
Epoch 198
Validation binary_cross_entropy = 0.620213
Epoch 199
Loss = 5.8630e-01, PNorm = 38.1594, GNorm = 1.0939, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.580116
Epoch 200
Validation binary_cross_entropy = 0.529898
Epoch 201
Validation binary_cross_entropy = 0.532323
Epoch 202
Validation binary_cross_entropy = 0.578848
Epoch 203
Validation binary_cross_entropy = 0.632669
Epoch 204
Loss = 6.3239e-01, PNorm = 38.2065, GNorm = 1.1216, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.615808
Epoch 205
Validation binary_cross_entropy = 0.587931
Epoch 206
Validation binary_cross_entropy = 0.565104
Epoch 207
Validation binary_cross_entropy = 0.548594
Epoch 208
Validation binary_cross_entropy = 0.558840
Epoch 209
Loss = 5.7100e-01, PNorm = 38.2458, GNorm = 0.7956, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.557010
Epoch 210
Validation binary_cross_entropy = 0.551202
Epoch 211
Validation binary_cross_entropy = 0.543256
Epoch 212
Validation binary_cross_entropy = 0.545430
Epoch 213
Validation binary_cross_entropy = 0.548912
Epoch 214
Loss = 5.8753e-01, PNorm = 38.2755, GNorm = 1.1691, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.536018
Epoch 215
Validation binary_cross_entropy = 0.545168
Epoch 216
Validation binary_cross_entropy = 0.548276
Epoch 217
Validation binary_cross_entropy = 0.551608
Epoch 218
Validation binary_cross_entropy = 0.555313
Epoch 219
Loss = 5.8773e-01, PNorm = 38.3068, GNorm = 1.1290, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.572708
Epoch 220
Validation binary_cross_entropy = 0.565264
Epoch 221
Validation binary_cross_entropy = 0.535892
Epoch 222
Validation binary_cross_entropy = 0.509840
Epoch 223
Validation binary_cross_entropy = 0.488565
Epoch 224
Loss = 6.0646e-01, PNorm = 38.3478, GNorm = 0.8072, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.499242
Epoch 225
Validation binary_cross_entropy = 0.514573
Epoch 226
Validation binary_cross_entropy = 0.554792
Epoch 227
Validation binary_cross_entropy = 0.587022
Epoch 228
Validation binary_cross_entropy = 0.613956
Epoch 229
Loss = 5.8951e-01, PNorm = 38.3833, GNorm = 0.8372, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.610164
Epoch 230
Validation binary_cross_entropy = 0.577115
Epoch 231
Validation binary_cross_entropy = 0.517818
Epoch 232
Validation binary_cross_entropy = 0.486306
Epoch 233
Validation binary_cross_entropy = 0.546308
Epoch 234
Loss = 5.5155e-01, PNorm = 38.4222, GNorm = 1.4772, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.559771
Epoch 235
Validation binary_cross_entropy = 0.518071
Epoch 236
Validation binary_cross_entropy = 0.489739
Epoch 237
Validation binary_cross_entropy = 0.482041
Epoch 238
Validation binary_cross_entropy = 0.518456
Epoch 239
Loss = 6.7209e-01, PNorm = 38.4562, GNorm = 1.6653, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.565454
Epoch 240
Validation binary_cross_entropy = 0.587151
Epoch 241
Validation binary_cross_entropy = 0.574092
Epoch 242
Validation binary_cross_entropy = 0.552484
Epoch 243
Validation binary_cross_entropy = 0.529264
Epoch 244
Loss = 6.3237e-01, PNorm = 38.4985, GNorm = 1.0846, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.510355
Epoch 245
Validation binary_cross_entropy = 0.497468
Epoch 246
Validation binary_cross_entropy = 0.491526
Epoch 247
Validation binary_cross_entropy = 0.488587
Epoch 248
Validation binary_cross_entropy = 0.522356
Epoch 249
Loss = 5.4869e-01, PNorm = 38.5327, GNorm = 1.0182, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.537043
Epoch 250
Validation binary_cross_entropy = 0.545696
Epoch 251
Validation binary_cross_entropy = 0.566629
Epoch 252
Validation binary_cross_entropy = 0.575533
Epoch 253
Validation binary_cross_entropy = 0.583480
Epoch 254
Loss = 5.5507e-01, PNorm = 38.5563, GNorm = 0.7159, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.570989
Epoch 255
Validation binary_cross_entropy = 0.553267
Epoch 256
Validation binary_cross_entropy = 0.531796
Epoch 257
Validation binary_cross_entropy = 0.524131
Epoch 258
Validation binary_cross_entropy = 0.528211
Epoch 259
Loss = 5.9528e-01, PNorm = 38.5849, GNorm = 0.8313, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.532474
Epoch 260
Validation binary_cross_entropy = 0.541989
Epoch 261
Validation binary_cross_entropy = 0.538170
Epoch 262
Validation binary_cross_entropy = 0.537030
Epoch 263
Validation binary_cross_entropy = 0.534925
Epoch 264
Loss = 5.6296e-01, PNorm = 38.6108, GNorm = 0.6668, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.532462
Epoch 265
Validation binary_cross_entropy = 0.530972
Epoch 266
Validation binary_cross_entropy = 0.533958
Epoch 267
Validation binary_cross_entropy = 0.540927
Epoch 268
Validation binary_cross_entropy = 0.552113
Epoch 269
Loss = 5.8012e-01, PNorm = 38.6452, GNorm = 0.7558, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.559765
Epoch 270
Validation binary_cross_entropy = 0.554862
Epoch 271
Validation binary_cross_entropy = 0.555577
Epoch 272
Validation binary_cross_entropy = 0.559740
Epoch 273
Validation binary_cross_entropy = 0.551416
Epoch 274
Loss = 5.9979e-01, PNorm = 38.6837, GNorm = 0.8678, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.539054
Epoch 275
Validation binary_cross_entropy = 0.526415
Epoch 276
Validation binary_cross_entropy = 0.512482
Epoch 277
Validation binary_cross_entropy = 0.503910
Epoch 278
Validation binary_cross_entropy = 0.522175
Epoch 279
Loss = 5.7436e-01, PNorm = 38.7186, GNorm = 0.9658, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.540984
Epoch 280
Validation binary_cross_entropy = 0.544435
Epoch 281
Validation binary_cross_entropy = 0.523524
Epoch 282
Validation binary_cross_entropy = 0.525104
Epoch 283
Validation binary_cross_entropy = 0.527023
Epoch 284
Loss = 5.7764e-01, PNorm = 38.7554, GNorm = 0.8878, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.532519
Epoch 285
Validation binary_cross_entropy = 0.538804
Epoch 286
Validation binary_cross_entropy = 0.538862
Epoch 287
Validation binary_cross_entropy = 0.525410
Epoch 288
Validation binary_cross_entropy = 0.511110
Epoch 289
Loss = 5.6085e-01, PNorm = 38.7913, GNorm = 0.9220, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.502304
Epoch 290
Validation binary_cross_entropy = 0.502016
Epoch 291
Validation binary_cross_entropy = 0.515553
Epoch 292
Validation binary_cross_entropy = 0.526148
Epoch 293
Validation binary_cross_entropy = 0.560275
Epoch 294
Loss = 5.8678e-01, PNorm = 38.8236, GNorm = 0.7897, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.587789
Epoch 295
Validation binary_cross_entropy = 0.597601
Epoch 296
Validation binary_cross_entropy = 0.582040
Epoch 297
Validation binary_cross_entropy = 0.557711
Epoch 298
Validation binary_cross_entropy = 0.548313
Epoch 299
Loss = 5.5145e-01, PNorm = 38.8661, GNorm = 0.8960, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.544254
Model 0 best validation binary_cross_entropy = 0.292050 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.241346
Ensemble test binary_cross_entropy = 0.241346
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.339934
Epoch 1
Validation binary_cross_entropy = 0.293521
Epoch 2
Validation binary_cross_entropy = 0.359689
Epoch 3
Validation binary_cross_entropy = 1.140460
Epoch 4
Loss = 9.1817e-01, PNorm = 36.3707, GNorm = 9.5294, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.825878
Epoch 5
Validation binary_cross_entropy = 0.291459
Epoch 6
Validation binary_cross_entropy = 0.291405
Epoch 7
Validation binary_cross_entropy = 0.551960
Epoch 8
Validation binary_cross_entropy = 1.420901
Epoch 9
Loss = 8.7125e-01, PNorm = 36.4323, GNorm = 4.3737, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.670983
Epoch 10
Validation binary_cross_entropy = 0.338252
Epoch 11
Validation binary_cross_entropy = 0.308866
Epoch 12
Validation binary_cross_entropy = 0.479959
Epoch 13
Validation binary_cross_entropy = 0.860645
Epoch 14
Loss = 6.9043e-01, PNorm = 36.5048, GNorm = 3.1851, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.600420
Epoch 15
Validation binary_cross_entropy = 0.403534
Epoch 16
Validation binary_cross_entropy = 0.395433
Epoch 17
Validation binary_cross_entropy = 0.495548
Epoch 18
Validation binary_cross_entropy = 0.632855
Epoch 19
Loss = 6.5379e-01, PNorm = 36.5676, GNorm = 4.1459, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.676313
Epoch 20
Validation binary_cross_entropy = 0.465462
Epoch 21
Validation binary_cross_entropy = 0.389661
Epoch 22
Validation binary_cross_entropy = 0.403189
Epoch 23
Validation binary_cross_entropy = 0.501582
Epoch 24
Loss = 6.0042e-01, PNorm = 36.6193, GNorm = 2.0901, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.572733
Epoch 25
Validation binary_cross_entropy = 0.539972
Epoch 26
Validation binary_cross_entropy = 0.501816
Epoch 27
Validation binary_cross_entropy = 0.460054
Epoch 28
Validation binary_cross_entropy = 0.465291
Epoch 29
Loss = 6.1025e-01, PNorm = 36.6692, GNorm = 2.1217, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.464377
Epoch 30
Validation binary_cross_entropy = 0.447902
Epoch 31
Validation binary_cross_entropy = 0.475700
Epoch 32
Validation binary_cross_entropy = 0.489993
Epoch 33
Validation binary_cross_entropy = 0.468979
Epoch 34
Loss = 6.4850e-01, PNorm = 36.7190, GNorm = 1.5065, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.509376
Epoch 35
Validation binary_cross_entropy = 0.547127
Epoch 36
Validation binary_cross_entropy = 0.550756
Epoch 37
Validation binary_cross_entropy = 0.461188
Epoch 38
Validation binary_cross_entropy = 0.430490
Epoch 39
Loss = 6.7993e-01, PNorm = 36.7650, GNorm = 1.6111, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.541938
Epoch 40
Validation binary_cross_entropy = 0.603338
Epoch 41
Validation binary_cross_entropy = 0.514941
Epoch 42
Validation binary_cross_entropy = 0.458642
Epoch 43
Validation binary_cross_entropy = 0.437702
Epoch 44
Loss = 6.3069e-01, PNorm = 36.8161, GNorm = 1.4997, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.495742
Epoch 45
Validation binary_cross_entropy = 0.553263
Epoch 46
Validation binary_cross_entropy = 0.559519
Epoch 47
Validation binary_cross_entropy = 0.490797
Epoch 48
Validation binary_cross_entropy = 0.527694
Epoch 49
Loss = 5.7893e-01, PNorm = 36.8671, GNorm = 1.4895, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.553284
Epoch 50
Validation binary_cross_entropy = 0.545350
Epoch 51
Validation binary_cross_entropy = 0.489158
Epoch 52
Validation binary_cross_entropy = 0.502629
Epoch 53
Validation binary_cross_entropy = 0.549300
Epoch 54
Loss = 6.1039e-01, PNorm = 36.9150, GNorm = 1.7742, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.648068
Epoch 55
Validation binary_cross_entropy = 0.695894
Epoch 56
Validation binary_cross_entropy = 0.540342
Epoch 57
Validation binary_cross_entropy = 0.473993
Epoch 58
Validation binary_cross_entropy = 0.440199
Epoch 59
Loss = 6.3419e-01, PNorm = 36.9583, GNorm = 1.4550, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.473244
Epoch 60
Validation binary_cross_entropy = 0.523034
Epoch 61
Validation binary_cross_entropy = 0.584148
Epoch 62
Validation binary_cross_entropy = 0.603143
Epoch 63
Validation binary_cross_entropy = 0.573825
Epoch 64
Loss = 5.9307e-01, PNorm = 37.0172, GNorm = 1.3610, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.557254
Epoch 65
Validation binary_cross_entropy = 0.520223
Epoch 66
Validation binary_cross_entropy = 0.490400
Epoch 67
Validation binary_cross_entropy = 0.502302
Epoch 68
Validation binary_cross_entropy = 0.492563
Epoch 69
Loss = 5.7772e-01, PNorm = 37.0625, GNorm = 1.4014, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.471239
Epoch 70
Validation binary_cross_entropy = 0.461587
Epoch 71
Validation binary_cross_entropy = 0.500085
Epoch 72
Validation binary_cross_entropy = 0.530465
Epoch 73
Validation binary_cross_entropy = 0.502985
Epoch 74
Loss = 5.7725e-01, PNorm = 37.1018, GNorm = 1.2343, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.455417
Epoch 75
Validation binary_cross_entropy = 0.483978
Epoch 76
Validation binary_cross_entropy = 0.516612
Epoch 77
Validation binary_cross_entropy = 0.484879
Epoch 78
Validation binary_cross_entropy = 0.450039
Epoch 79
Loss = 6.5257e-01, PNorm = 37.1372, GNorm = 1.1718, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.481769
Epoch 80
Validation binary_cross_entropy = 0.542090
Epoch 81
Validation binary_cross_entropy = 0.615122
Epoch 82
Validation binary_cross_entropy = 0.561570
Epoch 83
Validation binary_cross_entropy = 0.475748
Epoch 84
Loss = 6.4620e-01, PNorm = 37.1794, GNorm = 1.3652, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.518004
Epoch 85
Validation binary_cross_entropy = 0.594551
Epoch 86
Validation binary_cross_entropy = 0.583500
Epoch 87
Validation binary_cross_entropy = 0.509500
Epoch 88
Validation binary_cross_entropy = 0.432921
Epoch 89
Loss = 6.6791e-01, PNorm = 37.2161, GNorm = 1.7253, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.454160
Epoch 90
Validation binary_cross_entropy = 0.527828
Epoch 91
Validation binary_cross_entropy = 0.616347
Epoch 92
Validation binary_cross_entropy = 0.694792
Epoch 93
Validation binary_cross_entropy = 0.600285
Epoch 94
Loss = 6.0657e-01, PNorm = 37.2573, GNorm = 1.1185, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.521618
Epoch 95
Validation binary_cross_entropy = 0.474386
Epoch 96
Validation binary_cross_entropy = 0.465787
Epoch 97
Validation binary_cross_entropy = 0.470800
Epoch 98
Validation binary_cross_entropy = 0.502193
Epoch 99
Loss = 5.9884e-01, PNorm = 37.2910, GNorm = 1.2508, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.523113
Epoch 100
Validation binary_cross_entropy = 0.547896
Epoch 101
Validation binary_cross_entropy = 0.538400
Epoch 102
Validation binary_cross_entropy = 0.512213
Epoch 103
Validation binary_cross_entropy = 0.497142
Epoch 104
Loss = 6.2185e-01, PNorm = 37.3227, GNorm = 1.1000, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.522169
Epoch 105
Validation binary_cross_entropy = 0.558487
Epoch 106
Validation binary_cross_entropy = 0.564143
Epoch 107
Validation binary_cross_entropy = 0.565662
Epoch 108
Validation binary_cross_entropy = 0.549839
Epoch 109
Loss = 5.9153e-01, PNorm = 37.3536, GNorm = 1.1291, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.511810
Epoch 110
Validation binary_cross_entropy = 0.490015
Epoch 111
Validation binary_cross_entropy = 0.476235
Epoch 112
Validation binary_cross_entropy = 0.489739
Epoch 113
Validation binary_cross_entropy = 0.481191
Epoch 114
Loss = 6.4793e-01, PNorm = 37.3996, GNorm = 1.3801, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.499665
Epoch 115
Validation binary_cross_entropy = 0.480417
Epoch 116
Validation binary_cross_entropy = 0.493989
Epoch 117
Validation binary_cross_entropy = 0.524719
Epoch 118
Validation binary_cross_entropy = 0.547999
Epoch 119
Loss = 5.8633e-01, PNorm = 37.4405, GNorm = 1.0441, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.534858
Epoch 120
Validation binary_cross_entropy = 0.543158
Epoch 121
Validation binary_cross_entropy = 0.507437
Epoch 122
Validation binary_cross_entropy = 0.531688
Epoch 123
Validation binary_cross_entropy = 0.553316
Epoch 124
Loss = 6.0721e-01, PNorm = 37.4788, GNorm = 1.3103, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.491125
Epoch 125
Validation binary_cross_entropy = 0.460483
Epoch 126
Validation binary_cross_entropy = 0.473911
Epoch 127
Validation binary_cross_entropy = 0.524230
Epoch 128
Validation binary_cross_entropy = 0.546745
Epoch 129
Loss = 5.7662e-01, PNorm = 37.5095, GNorm = 1.2890, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.539944
Epoch 130
Validation binary_cross_entropy = 0.515400
Epoch 131
Validation binary_cross_entropy = 0.482631
Epoch 132
Validation binary_cross_entropy = 0.492986
Epoch 133
Validation binary_cross_entropy = 0.491775
Epoch 134
Loss = 5.9251e-01, PNorm = 37.5386, GNorm = 1.3389, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.493108
Epoch 135
Validation binary_cross_entropy = 0.467385
Epoch 136
Validation binary_cross_entropy = 0.483162
Epoch 137
Validation binary_cross_entropy = 0.526792
Epoch 138
Validation binary_cross_entropy = 0.573448
Epoch 139
Loss = 5.7763e-01, PNorm = 37.5683, GNorm = 1.2885, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.599635
Epoch 140
Validation binary_cross_entropy = 0.612512
Epoch 141
Validation binary_cross_entropy = 0.585297
Epoch 142
Validation binary_cross_entropy = 0.533124
Epoch 143
Validation binary_cross_entropy = 0.519062
Epoch 144
Loss = 6.2018e-01, PNorm = 37.6020, GNorm = 1.2431, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.522250
Epoch 145
Validation binary_cross_entropy = 0.544112
Epoch 146
Validation binary_cross_entropy = 0.576777
Epoch 147
Validation binary_cross_entropy = 0.602374
Epoch 148
Validation binary_cross_entropy = 0.614042
Epoch 149
Loss = 6.1473e-01, PNorm = 37.6415, GNorm = 1.0544, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.627889
Epoch 150
Validation binary_cross_entropy = 0.605525
Epoch 151
Validation binary_cross_entropy = 0.585092
Epoch 152
Validation binary_cross_entropy = 0.540839
Epoch 153
Validation binary_cross_entropy = 0.518103
Epoch 154
Loss = 5.9609e-01, PNorm = 37.6738, GNorm = 1.3488, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.505350
Epoch 155
Validation binary_cross_entropy = 0.547095
Epoch 156
Validation binary_cross_entropy = 0.572803
Epoch 157
Validation binary_cross_entropy = 0.589349
Epoch 158
Validation binary_cross_entropy = 0.580867
Epoch 159
Loss = 5.9880e-01, PNorm = 37.7147, GNorm = 1.1507, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.580883
Epoch 160
Validation binary_cross_entropy = 0.561471
Epoch 161
Validation binary_cross_entropy = 0.528309
Epoch 162
Validation binary_cross_entropy = 0.517155
Epoch 163
Validation binary_cross_entropy = 0.498544
Epoch 164
Loss = 5.7166e-01, PNorm = 37.7490, GNorm = 1.1284, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.507553
Epoch 165
Validation binary_cross_entropy = 0.501166
Epoch 166
Validation binary_cross_entropy = 0.496625
Epoch 167
Validation binary_cross_entropy = 0.504592
Epoch 168
Validation binary_cross_entropy = 0.512288
Epoch 169
Loss = 5.9078e-01, PNorm = 37.7914, GNorm = 1.1151, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.544321
Epoch 170
Validation binary_cross_entropy = 0.548688
Epoch 171
Validation binary_cross_entropy = 0.508752
Epoch 172
Validation binary_cross_entropy = 0.481507
Epoch 173
Validation binary_cross_entropy = 0.487763
Epoch 174
Loss = 5.6991e-01, PNorm = 37.8350, GNorm = 1.0693, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.497835
Epoch 175
Validation binary_cross_entropy = 0.508157
Epoch 176
Validation binary_cross_entropy = 0.541976
Epoch 177
Validation binary_cross_entropy = 0.563624
Epoch 178
Validation binary_cross_entropy = 0.570260
Epoch 179
Loss = 5.9203e-01, PNorm = 37.8777, GNorm = 1.1579, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.568954
Epoch 180
Validation binary_cross_entropy = 0.553100
Epoch 181
Validation binary_cross_entropy = 0.521763
Epoch 182
Validation binary_cross_entropy = 0.501758
Epoch 183
Validation binary_cross_entropy = 0.513130
Epoch 184
Loss = 6.0988e-01, PNorm = 37.9127, GNorm = 0.7365, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.541644
Epoch 185
Validation binary_cross_entropy = 0.555268
Epoch 186
Validation binary_cross_entropy = 0.553335
Epoch 187
Validation binary_cross_entropy = 0.561868
Epoch 188
Validation binary_cross_entropy = 0.554360
Epoch 189
Loss = 5.8636e-01, PNorm = 37.9476, GNorm = 1.2319, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.534416
Epoch 190
Validation binary_cross_entropy = 0.500285
Epoch 191
Validation binary_cross_entropy = 0.496162
Epoch 192
Validation binary_cross_entropy = 0.525216
Epoch 193
Validation binary_cross_entropy = 0.549832
Epoch 194
Loss = 6.0328e-01, PNorm = 37.9809, GNorm = 0.8390, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.583180
Epoch 195
Validation binary_cross_entropy = 0.591531
Epoch 196
Validation binary_cross_entropy = 0.583272
Epoch 197
Validation binary_cross_entropy = 0.556477
Epoch 198
Validation binary_cross_entropy = 0.526805
Epoch 199
Loss = 5.6653e-01, PNorm = 38.0088, GNorm = 0.8481, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.512584
Epoch 200
Validation binary_cross_entropy = 0.513125
Epoch 201
Validation binary_cross_entropy = 0.531769
Epoch 202
Validation binary_cross_entropy = 0.561495
Epoch 203
Validation binary_cross_entropy = 0.586684
Epoch 204
Loss = 5.9059e-01, PNorm = 38.0320, GNorm = 1.0948, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.599009
Epoch 205
Validation binary_cross_entropy = 0.608709
Epoch 206
Validation binary_cross_entropy = 0.599036
Epoch 207
Validation binary_cross_entropy = 0.587147
Epoch 208
Validation binary_cross_entropy = 0.568677
Epoch 209
Loss = 6.0304e-01, PNorm = 38.0585, GNorm = 0.7193, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.564084
Epoch 210
Validation binary_cross_entropy = 0.557422
Epoch 211
Validation binary_cross_entropy = 0.557951
Epoch 212
Validation binary_cross_entropy = 0.567712
Epoch 213
Validation binary_cross_entropy = 0.569935
Epoch 214
Loss = 6.2258e-01, PNorm = 38.0912, GNorm = 0.8036, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.582182
Epoch 215
Validation binary_cross_entropy = 0.581715
Epoch 216
Validation binary_cross_entropy = 0.582498
Epoch 217
Validation binary_cross_entropy = 0.587069
Epoch 218
Validation binary_cross_entropy = 0.604821
Epoch 219
Loss = 5.4622e-01, PNorm = 38.1173, GNorm = 0.8660, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.613025
Epoch 220
Validation binary_cross_entropy = 0.594454
Epoch 221
Validation binary_cross_entropy = 0.589946
Epoch 222
Validation binary_cross_entropy = 0.551648
Epoch 223
Validation binary_cross_entropy = 0.521185
Epoch 224
Loss = 5.8853e-01, PNorm = 38.1467, GNorm = 1.2705, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.517737
Epoch 225
Validation binary_cross_entropy = 0.545143
Epoch 226
Validation binary_cross_entropy = 0.576002
Epoch 227
Validation binary_cross_entropy = 0.603951
Epoch 228
Validation binary_cross_entropy = 0.618187
Epoch 229
Loss = 5.7838e-01, PNorm = 38.1745, GNorm = 0.7067, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.631164
Epoch 230
Validation binary_cross_entropy = 0.624265
Epoch 231
Validation binary_cross_entropy = 0.607637
Epoch 232
Validation binary_cross_entropy = 0.588211
Epoch 233
Validation binary_cross_entropy = 0.573836
Epoch 234
Loss = 5.7675e-01, PNorm = 38.2043, GNorm = 0.7896, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.562746
Epoch 235
Validation binary_cross_entropy = 0.555492
Epoch 236
Validation binary_cross_entropy = 0.548165
Epoch 237
Validation binary_cross_entropy = 0.538555
Epoch 238
Validation binary_cross_entropy = 0.545309
Epoch 239
Loss = 5.9771e-01, PNorm = 38.2332, GNorm = 0.8554, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.556387
Epoch 240
Validation binary_cross_entropy = 0.573886
Epoch 241
Validation binary_cross_entropy = 0.569798
Epoch 242
Validation binary_cross_entropy = 0.561517
Epoch 243
Validation binary_cross_entropy = 0.554469
Epoch 244
Loss = 5.8672e-01, PNorm = 38.2603, GNorm = 0.7822, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.554103
Epoch 245
Validation binary_cross_entropy = 0.549373
Epoch 246
Validation binary_cross_entropy = 0.551712
Epoch 247
Validation binary_cross_entropy = 0.535518
Epoch 248
Validation binary_cross_entropy = 0.535722
Epoch 249
Loss = 6.1387e-01, PNorm = 38.2927, GNorm = 1.0668, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.556288
Epoch 250
Validation binary_cross_entropy = 0.576991
Epoch 251
Validation binary_cross_entropy = 0.596217
Epoch 252
Validation binary_cross_entropy = 0.574627
Epoch 253
Validation binary_cross_entropy = 0.535318
Epoch 254
Loss = 6.6337e-01, PNorm = 38.3381, GNorm = 0.8704, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.509266
Epoch 255
Validation binary_cross_entropy = 0.510728
Epoch 256
Validation binary_cross_entropy = 0.514343
Epoch 257
Validation binary_cross_entropy = 0.515731
Epoch 258
Validation binary_cross_entropy = 0.540684
Epoch 259
Loss = 5.6958e-01, PNorm = 38.3692, GNorm = 0.8906, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.576712
Epoch 260
Validation binary_cross_entropy = 0.583275
Epoch 261
Validation binary_cross_entropy = 0.570379
Epoch 262
Validation binary_cross_entropy = 0.546840
Epoch 263
Validation binary_cross_entropy = 0.540863
Epoch 264
Loss = 5.6889e-01, PNorm = 38.3991, GNorm = 0.6754, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.543639
Epoch 265
Validation binary_cross_entropy = 0.552462
Epoch 266
Validation binary_cross_entropy = 0.560236
Epoch 267
Validation binary_cross_entropy = 0.567079
Epoch 268
Validation binary_cross_entropy = 0.568660
Epoch 269
Loss = 5.9297e-01, PNorm = 38.4333, GNorm = 0.7531, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.567400
Epoch 270
Validation binary_cross_entropy = 0.553336
Epoch 271
Validation binary_cross_entropy = 0.534898
Epoch 272
Validation binary_cross_entropy = 0.519100
Epoch 273
Validation binary_cross_entropy = 0.525035
Epoch 274
Loss = 5.7618e-01, PNorm = 38.4682, GNorm = 0.7478, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.544102
Epoch 275
Validation binary_cross_entropy = 0.547317
Epoch 276
Validation binary_cross_entropy = 0.549544
Epoch 277
Validation binary_cross_entropy = 0.539850
Epoch 278
Validation binary_cross_entropy = 0.538402
Epoch 279
Loss = 6.1999e-01, PNorm = 38.4946, GNorm = 0.9960, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.541962
Epoch 280
Validation binary_cross_entropy = 0.546361
Epoch 281
Validation binary_cross_entropy = 0.547548
Epoch 282
Validation binary_cross_entropy = 0.558020
Epoch 283
Validation binary_cross_entropy = 0.574861
Epoch 284
Loss = 5.8090e-01, PNorm = 38.5336, GNorm = 0.9202, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.577412
Epoch 285
Validation binary_cross_entropy = 0.581532
Epoch 286
Validation binary_cross_entropy = 0.585948
Epoch 287
Validation binary_cross_entropy = 0.573644
Epoch 288
Validation binary_cross_entropy = 0.547072
Epoch 289
Loss = 5.6953e-01, PNorm = 38.5704, GNorm = 0.7543, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.525174
Epoch 290
Validation binary_cross_entropy = 0.514002
Epoch 291
Validation binary_cross_entropy = 0.527002
Epoch 292
Validation binary_cross_entropy = 0.539263
Epoch 293
Validation binary_cross_entropy = 0.561753
Epoch 294
Loss = 6.2275e-01, PNorm = 38.6046, GNorm = 1.3769, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.558781
Epoch 295
Validation binary_cross_entropy = 0.535633
Epoch 296
Validation binary_cross_entropy = 0.528418
Epoch 297
Validation binary_cross_entropy = 0.534662
Epoch 298
Validation binary_cross_entropy = 0.550370
Epoch 299
Loss = 5.5022e-01, PNorm = 38.6352, GNorm = 0.8099, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.567012
Model 0 best validation binary_cross_entropy = 0.291405 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.229428
Ensemble test binary_cross_entropy = 0.229428
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.348944
Epoch 1
Validation binary_cross_entropy = 0.293821
Epoch 2
Validation binary_cross_entropy = 0.384951
Epoch 3
Validation binary_cross_entropy = 0.910455
Epoch 4
Loss = 7.6899e-01, PNorm = 36.3713, GNorm = 9.7561, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.561927
Epoch 5
Validation binary_cross_entropy = 0.294510
Epoch 6
Validation binary_cross_entropy = 0.344153
Epoch 7
Validation binary_cross_entropy = 0.656465
Epoch 8
Validation binary_cross_entropy = 0.480338
Epoch 9
Loss = 6.8675e-01, PNorm = 36.4395, GNorm = 3.4825, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.437874
Epoch 10
Validation binary_cross_entropy = 0.470352
Epoch 11
Validation binary_cross_entropy = 0.384275
Epoch 12
Validation binary_cross_entropy = 0.393068
Epoch 13
Validation binary_cross_entropy = 0.774661
Epoch 14
Loss = 7.3783e-01, PNorm = 36.5153, GNorm = 3.0918, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.479396
Epoch 15
Validation binary_cross_entropy = 0.331375
Epoch 16
Validation binary_cross_entropy = 0.487708
Epoch 17
Validation binary_cross_entropy = 0.563486
Epoch 18
Validation binary_cross_entropy = 0.385272
Epoch 19
Loss = 7.4060e-01, PNorm = 36.5740, GNorm = 3.9679, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.385634
Epoch 20
Validation binary_cross_entropy = 0.519667
Epoch 21
Validation binary_cross_entropy = 0.512200
Epoch 22
Validation binary_cross_entropy = 0.394045
Epoch 23
Validation binary_cross_entropy = 0.363263
Epoch 24
Loss = 6.1439e-01, PNorm = 36.6282, GNorm = 2.2831, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.516236
Epoch 25
Validation binary_cross_entropy = 0.498445
Epoch 26
Validation binary_cross_entropy = 0.341457
Epoch 27
Validation binary_cross_entropy = 0.376696
Epoch 28
Validation binary_cross_entropy = 0.559896
Epoch 29
Loss = 6.8860e-01, PNorm = 36.6833, GNorm = 2.1589, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.585160
Epoch 30
Validation binary_cross_entropy = 0.510424
Epoch 31
Validation binary_cross_entropy = 0.531538
Epoch 32
Validation binary_cross_entropy = 0.534061
Epoch 33
Validation binary_cross_entropy = 0.484956
Epoch 34
Loss = 6.2743e-01, PNorm = 36.7340, GNorm = 2.0492, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.523593
Epoch 35
Validation binary_cross_entropy = 0.522411
Epoch 36
Validation binary_cross_entropy = 0.509376
Epoch 37
Validation binary_cross_entropy = 0.498662
Epoch 38
Validation binary_cross_entropy = 0.520850
Epoch 39
Loss = 6.3146e-01, PNorm = 36.7793, GNorm = 1.7811, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.502277
Epoch 40
Validation binary_cross_entropy = 0.518691
Epoch 41
Validation binary_cross_entropy = 0.557921
Epoch 42
Validation binary_cross_entropy = 0.541674
Epoch 43
Validation binary_cross_entropy = 0.551003
Epoch 44
Loss = 6.4826e-01, PNorm = 36.8291, GNorm = 2.4839, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.622333
Epoch 45
Validation binary_cross_entropy = 0.664978
Epoch 46
Validation binary_cross_entropy = 0.620774
Epoch 47
Validation binary_cross_entropy = 0.446936
Epoch 48
Validation binary_cross_entropy = 0.465579
Epoch 49
Loss = 6.2587e-01, PNorm = 36.8814, GNorm = 1.8837, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.535296
Epoch 50
Validation binary_cross_entropy = 0.606561
Epoch 51
Validation binary_cross_entropy = 0.481655
Epoch 52
Validation binary_cross_entropy = 0.431878
Epoch 53
Validation binary_cross_entropy = 0.490641
Epoch 54
Loss = 6.0352e-01, PNorm = 36.9390, GNorm = 1.4959, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.570028
Epoch 55
Validation binary_cross_entropy = 0.603217
Epoch 56
Validation binary_cross_entropy = 0.569890
Epoch 57
Validation binary_cross_entropy = 0.492628
Epoch 58
Validation binary_cross_entropy = 0.483028
Epoch 59
Loss = 5.9583e-01, PNorm = 36.9989, GNorm = 1.9394, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.521122
Epoch 60
Validation binary_cross_entropy = 0.504359
Epoch 61
Validation binary_cross_entropy = 0.452919
Epoch 62
Validation binary_cross_entropy = 0.468150
Epoch 63
Validation binary_cross_entropy = 0.469762
Epoch 64
Loss = 6.2474e-01, PNorm = 37.0521, GNorm = 1.6365, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.478816
Epoch 65
Validation binary_cross_entropy = 0.501214
Epoch 66
Validation binary_cross_entropy = 0.468781
Epoch 67
Validation binary_cross_entropy = 0.536191
Epoch 68
Validation binary_cross_entropy = 0.517086
Epoch 69
Loss = 5.4176e-01, PNorm = 37.1144, GNorm = 1.5512, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.548832
Epoch 70
Validation binary_cross_entropy = 0.557036
Epoch 71
Validation binary_cross_entropy = 0.518969
Epoch 72
Validation binary_cross_entropy = 0.529808
Epoch 73
Validation binary_cross_entropy = 0.571634
Epoch 74
Loss = 5.7999e-01, PNorm = 37.1690, GNorm = 1.8428, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.578808
Epoch 75
Validation binary_cross_entropy = 0.497931
Epoch 76
Validation binary_cross_entropy = 0.482075
Epoch 77
Validation binary_cross_entropy = 0.509933
Epoch 78
Validation binary_cross_entropy = 0.544670
Epoch 79
Loss = 6.3010e-01, PNorm = 37.2316, GNorm = 1.4840, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.528214
Epoch 80
Validation binary_cross_entropy = 0.488404
Epoch 81
Validation binary_cross_entropy = 0.482111
Epoch 82
Validation binary_cross_entropy = 0.471369
Epoch 83
Validation binary_cross_entropy = 0.518299
Epoch 84
Loss = 5.8128e-01, PNorm = 37.2826, GNorm = 1.6250, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.529064
Epoch 85
Validation binary_cross_entropy = 0.554540
Epoch 86
Validation binary_cross_entropy = 0.556456
Epoch 87
Validation binary_cross_entropy = 0.541240
Epoch 88
Validation binary_cross_entropy = 0.564143
Epoch 89
Loss = 7.2929e-01, PNorm = 37.3280, GNorm = 1.3958, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.581090
Epoch 90
Validation binary_cross_entropy = 0.539545
Epoch 91
Validation binary_cross_entropy = 0.502773
Epoch 92
Validation binary_cross_entropy = 0.509440
Epoch 93
Validation binary_cross_entropy = 0.501174
Epoch 94
Loss = 6.0008e-01, PNorm = 37.3711, GNorm = 1.4011, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.505992
Epoch 95
Validation binary_cross_entropy = 0.522772
Epoch 96
Validation binary_cross_entropy = 0.548048
Epoch 97
Validation binary_cross_entropy = 0.520848
Epoch 98
Validation binary_cross_entropy = 0.501463
Epoch 99
Loss = 5.7723e-01, PNorm = 37.4187, GNorm = 1.3922, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.488732
Epoch 100
Validation binary_cross_entropy = 0.496044
Epoch 101
Validation binary_cross_entropy = 0.517088
Epoch 102
Validation binary_cross_entropy = 0.495738
Epoch 103
Validation binary_cross_entropy = 0.501840
Epoch 104
Loss = 6.2379e-01, PNorm = 37.4737, GNorm = 1.4187, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.529720
Epoch 105
Validation binary_cross_entropy = 0.568827
Epoch 106
Validation binary_cross_entropy = 0.541137
Epoch 107
Validation binary_cross_entropy = 0.509063
Epoch 108
Validation binary_cross_entropy = 0.443729
Epoch 109
Loss = 5.6445e-01, PNorm = 37.5226, GNorm = 1.0596, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.408950
Epoch 110
Validation binary_cross_entropy = 0.423233
Epoch 111
Validation binary_cross_entropy = 0.521641
Epoch 112
Validation binary_cross_entropy = 0.602778
Epoch 113
Validation binary_cross_entropy = 0.598239
Epoch 114
Loss = 7.0004e-01, PNorm = 37.5641, GNorm = 1.0816, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.588949
Epoch 115
Validation binary_cross_entropy = 0.564097
Epoch 116
Validation binary_cross_entropy = 0.521332
Epoch 117
Validation binary_cross_entropy = 0.489488
Epoch 118
Validation binary_cross_entropy = 0.501975
Epoch 119
Loss = 6.2737e-01, PNorm = 37.6130, GNorm = 1.0495, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.529150
Epoch 120
Validation binary_cross_entropy = 0.563992
Epoch 121
Validation binary_cross_entropy = 0.561739
Epoch 122
Validation binary_cross_entropy = 0.525273
Epoch 123
Validation binary_cross_entropy = 0.566108
Epoch 124
Loss = 5.9072e-01, PNorm = 37.6449, GNorm = 1.0821, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.595306
Epoch 125
Validation binary_cross_entropy = 0.590556
Epoch 126
Validation binary_cross_entropy = 0.563700
Epoch 127
Validation binary_cross_entropy = 0.522500
Epoch 128
Validation binary_cross_entropy = 0.492319
Epoch 129
Loss = 6.0111e-01, PNorm = 37.6962, GNorm = 0.8793, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.500924
Epoch 130
Validation binary_cross_entropy = 0.510944
Epoch 131
Validation binary_cross_entropy = 0.517918
Epoch 132
Validation binary_cross_entropy = 0.549136
Epoch 133
Validation binary_cross_entropy = 0.570711
Epoch 134
Loss = 6.1095e-01, PNorm = 37.7433, GNorm = 1.0060, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.583263
Epoch 135
Validation binary_cross_entropy = 0.573762
Epoch 136
Validation binary_cross_entropy = 0.570593
Epoch 137
Validation binary_cross_entropy = 0.561104
Epoch 138
Validation binary_cross_entropy = 0.517066
Epoch 139
Loss = 6.4998e-01, PNorm = 37.7756, GNorm = 1.5319, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.483698
Epoch 140
Validation binary_cross_entropy = 0.488234
Epoch 141
Validation binary_cross_entropy = 0.518578
Epoch 142
Validation binary_cross_entropy = 0.557096
Epoch 143
Validation binary_cross_entropy = 0.567141
Epoch 144
Loss = 6.3275e-01, PNorm = 37.8203, GNorm = 1.2183, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.559865
Epoch 145
Validation binary_cross_entropy = 0.539626
Epoch 146
Validation binary_cross_entropy = 0.506345
Epoch 147
Validation binary_cross_entropy = 0.496271
Epoch 148
Validation binary_cross_entropy = 0.498589
Epoch 149
Loss = 5.5551e-01, PNorm = 37.8632, GNorm = 1.5075, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.518175
Epoch 150
Validation binary_cross_entropy = 0.509727
Epoch 151
Validation binary_cross_entropy = 0.495279
Epoch 152
Validation binary_cross_entropy = 0.536629
Epoch 153
Validation binary_cross_entropy = 0.551332
Epoch 154
Loss = 5.9363e-01, PNorm = 37.8989, GNorm = 1.2670, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.540973
Epoch 155
Validation binary_cross_entropy = 0.519923
Epoch 156
Validation binary_cross_entropy = 0.521994
Epoch 157
Validation binary_cross_entropy = 0.557359
Epoch 158
Validation binary_cross_entropy = 0.601962
Epoch 159
Loss = 5.7040e-01, PNorm = 37.9339, GNorm = 0.8878, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.602121
Epoch 160
Validation binary_cross_entropy = 0.588527
Epoch 161
Validation binary_cross_entropy = 0.572039
Epoch 162
Validation binary_cross_entropy = 0.550829
Epoch 163
Validation binary_cross_entropy = 0.566602
Epoch 164
Loss = 6.1584e-01, PNorm = 37.9779, GNorm = 1.4476, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.572358
Epoch 165
Validation binary_cross_entropy = 0.590742
Epoch 166
Validation binary_cross_entropy = 0.590684
Epoch 167
Validation binary_cross_entropy = 0.558979
Epoch 168
Validation binary_cross_entropy = 0.534882
Epoch 169
Loss = 5.6929e-01, PNorm = 38.0056, GNorm = 0.9941, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.525218
Epoch 170
Validation binary_cross_entropy = 0.529247
Epoch 171
Validation binary_cross_entropy = 0.537793
Epoch 172
Validation binary_cross_entropy = 0.540322
Epoch 173
Validation binary_cross_entropy = 0.544835
Epoch 174
Loss = 6.3308e-01, PNorm = 38.0358, GNorm = 0.9322, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.565410
Epoch 175
Validation binary_cross_entropy = 0.580387
Epoch 176
Validation binary_cross_entropy = 0.585756
Epoch 177
Validation binary_cross_entropy = 0.577200
Epoch 178
Validation binary_cross_entropy = 0.578713
Epoch 179
Loss = 5.9955e-01, PNorm = 38.0704, GNorm = 1.1735, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.571811
Epoch 180
Validation binary_cross_entropy = 0.547613
Epoch 181
Validation binary_cross_entropy = 0.531536
Epoch 182
Validation binary_cross_entropy = 0.523063
Epoch 183
Validation binary_cross_entropy = 0.536216
Epoch 184
Loss = 5.5894e-01, PNorm = 38.0997, GNorm = 0.9751, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.543707
Epoch 185
Validation binary_cross_entropy = 0.571054
Epoch 186
Validation binary_cross_entropy = 0.590576
Epoch 187
Validation binary_cross_entropy = 0.585959
Epoch 188
Validation binary_cross_entropy = 0.567045
Epoch 189
Loss = 6.0510e-01, PNorm = 38.1275, GNorm = 1.0039, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.562251
Epoch 190
Validation binary_cross_entropy = 0.570729
Epoch 191
Validation binary_cross_entropy = 0.571919
Epoch 192
Validation binary_cross_entropy = 0.584214
Epoch 193
Validation binary_cross_entropy = 0.571757
Epoch 194
Loss = 5.9004e-01, PNorm = 38.1546, GNorm = 0.9709, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.564714
Epoch 195
Validation binary_cross_entropy = 0.549619
Epoch 196
Validation binary_cross_entropy = 0.528142
Epoch 197
Validation binary_cross_entropy = 0.511212
Epoch 198
Validation binary_cross_entropy = 0.492993
Epoch 199
Loss = 5.4305e-01, PNorm = 38.1806, GNorm = 0.8435, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.489182
Epoch 200
Validation binary_cross_entropy = 0.493328
Epoch 201
Validation binary_cross_entropy = 0.526603
Epoch 202
Validation binary_cross_entropy = 0.544548
Epoch 203
Validation binary_cross_entropy = 0.541350
Epoch 204
Loss = 6.0481e-01, PNorm = 38.2084, GNorm = 0.8752, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.533884
Epoch 205
Validation binary_cross_entropy = 0.526235
Epoch 206
Validation binary_cross_entropy = 0.540896
Epoch 207
Validation binary_cross_entropy = 0.551936
Epoch 208
Validation binary_cross_entropy = 0.566577
Epoch 209
Loss = 5.5579e-01, PNorm = 38.2490, GNorm = 0.8772, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.560534
Epoch 210
Validation binary_cross_entropy = 0.533345
Epoch 211
Validation binary_cross_entropy = 0.520122
Epoch 212
Validation binary_cross_entropy = 0.543468
Epoch 213
Validation binary_cross_entropy = 0.528238
Epoch 214
Loss = 5.9605e-01, PNorm = 38.2905, GNorm = 0.9638, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.534699
Epoch 215
Validation binary_cross_entropy = 0.551320
Epoch 216
Validation binary_cross_entropy = 0.596933
Epoch 217
Validation binary_cross_entropy = 0.619119
Epoch 218
Validation binary_cross_entropy = 0.628138
Epoch 219
Loss = 5.6861e-01, PNorm = 38.3229, GNorm = 0.7570, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.610471
Epoch 220
Validation binary_cross_entropy = 0.594436
Epoch 221
Validation binary_cross_entropy = 0.567316
Epoch 222
Validation binary_cross_entropy = 0.558605
Epoch 223
Validation binary_cross_entropy = 0.573009
Epoch 224
Loss = 5.6100e-01, PNorm = 38.3695, GNorm = 1.1642, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.568003
Epoch 225
Validation binary_cross_entropy = 0.547732
Epoch 226
Validation binary_cross_entropy = 0.533032
Epoch 227
Validation binary_cross_entropy = 0.544310
Epoch 228
Validation binary_cross_entropy = 0.555817
Epoch 229
Loss = 6.1992e-01, PNorm = 38.4140, GNorm = 0.9791, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.587602
Epoch 230
Validation binary_cross_entropy = 0.609198
Epoch 231
Validation binary_cross_entropy = 0.611987
Epoch 232
Validation binary_cross_entropy = 0.608378
Epoch 233
Validation binary_cross_entropy = 0.587090
Epoch 234
Loss = 6.0902e-01, PNorm = 38.4454, GNorm = 0.7967, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.573666
Epoch 235
Validation binary_cross_entropy = 0.574960
Epoch 236
Validation binary_cross_entropy = 0.561276
Epoch 237
Validation binary_cross_entropy = 0.548224
Epoch 238
Validation binary_cross_entropy = 0.548280
Epoch 239
Loss = 6.4839e-01, PNorm = 38.4767, GNorm = 0.9923, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.573744
Epoch 240
Validation binary_cross_entropy = 0.599149
Epoch 241
Validation binary_cross_entropy = 0.612040
Epoch 242
Validation binary_cross_entropy = 0.606628
Epoch 243
Validation binary_cross_entropy = 0.606564
Epoch 244
Loss = 5.7462e-01, PNorm = 38.5225, GNorm = 0.9108, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.575468
Epoch 245
Validation binary_cross_entropy = 0.550602
Epoch 246
Validation binary_cross_entropy = 0.543924
Epoch 247
Validation binary_cross_entropy = 0.549381
Epoch 248
Validation binary_cross_entropy = 0.546061
Epoch 249
Loss = 5.9937e-01, PNorm = 38.5535, GNorm = 1.0141, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.559599
Epoch 250
Validation binary_cross_entropy = 0.590609
Epoch 251
Validation binary_cross_entropy = 0.616228
Epoch 252
Validation binary_cross_entropy = 0.634071
Epoch 253
Validation binary_cross_entropy = 0.629290
Epoch 254
Loss = 5.9709e-01, PNorm = 38.5783, GNorm = 0.7678, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.597694
Epoch 255
Validation binary_cross_entropy = 0.565862
Epoch 256
Validation binary_cross_entropy = 0.543826
Epoch 257
Validation binary_cross_entropy = 0.535413
Epoch 258
Validation binary_cross_entropy = 0.534558
Epoch 259
Loss = 6.1714e-01, PNorm = 38.6099, GNorm = 0.8008, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.549655
Epoch 260
Validation binary_cross_entropy = 0.565086
Epoch 261
Validation binary_cross_entropy = 0.577976
Epoch 262
Validation binary_cross_entropy = 0.579042
Epoch 263
Validation binary_cross_entropy = 0.574877
Epoch 264
Loss = 5.8290e-01, PNorm = 38.6386, GNorm = 0.6944, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.566138
Epoch 265
Validation binary_cross_entropy = 0.563677
Epoch 266
Validation binary_cross_entropy = 0.552821
Epoch 267
Validation binary_cross_entropy = 0.541593
Epoch 268
Validation binary_cross_entropy = 0.540501
Epoch 269
Loss = 5.7818e-01, PNorm = 38.6665, GNorm = 0.8839, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.546092
Epoch 270
Validation binary_cross_entropy = 0.551541
Epoch 271
Validation binary_cross_entropy = 0.558687
Epoch 272
Validation binary_cross_entropy = 0.568869
Epoch 273
Validation binary_cross_entropy = 0.577920
Epoch 274
Loss = 5.6641e-01, PNorm = 38.7024, GNorm = 0.7272, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.582619
Epoch 275
Validation binary_cross_entropy = 0.587023
Epoch 276
Validation binary_cross_entropy = 0.593185
Epoch 277
Validation binary_cross_entropy = 0.592097
Epoch 278
Validation binary_cross_entropy = 0.582040
Epoch 279
Loss = 5.5176e-01, PNorm = 38.7320, GNorm = 0.7529, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.568276
Epoch 280
Validation binary_cross_entropy = 0.551219
Epoch 281
Validation binary_cross_entropy = 0.537031
Epoch 282
Validation binary_cross_entropy = 0.539339
Epoch 283
Validation binary_cross_entropy = 0.541125
Epoch 284
Loss = 5.9819e-01, PNorm = 38.7599, GNorm = 0.6823, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.551832
Epoch 285
Validation binary_cross_entropy = 0.561620
Epoch 286
Validation binary_cross_entropy = 0.573142
Epoch 287
Validation binary_cross_entropy = 0.583501
Epoch 288
Validation binary_cross_entropy = 0.584221
Epoch 289
Loss = 6.2761e-01, PNorm = 38.7880, GNorm = 0.9179, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.587125
Epoch 290
Validation binary_cross_entropy = 0.592856
Epoch 291
Validation binary_cross_entropy = 0.595943
Epoch 292
Validation binary_cross_entropy = 0.598949
Epoch 293
Validation binary_cross_entropy = 0.599933
Epoch 294
Loss = 5.7901e-01, PNorm = 38.8239, GNorm = 0.8119, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.591600
Epoch 295
Validation binary_cross_entropy = 0.578909
Epoch 296
Validation binary_cross_entropy = 0.570904
Epoch 297
Validation binary_cross_entropy = 0.563747
Epoch 298
Validation binary_cross_entropy = 0.553602
Epoch 299
Loss = 5.7995e-01, PNorm = 38.8530, GNorm = 0.9646, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.546152
Model 0 best validation binary_cross_entropy = 0.293821 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.220859
Ensemble test binary_cross_entropy = 0.220859
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.349129
Epoch 1
Validation binary_cross_entropy = 0.292739
Epoch 2
Validation binary_cross_entropy = 0.388493
Epoch 3
Validation binary_cross_entropy = 0.772412
Epoch 4
Loss = 7.1500e-01, PNorm = 36.3694, GNorm = 5.3903, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.395094
Epoch 5
Validation binary_cross_entropy = 0.294131
Epoch 6
Validation binary_cross_entropy = 0.398821
Epoch 7
Validation binary_cross_entropy = 0.741701
Epoch 8
Validation binary_cross_entropy = 0.450112
Epoch 9
Loss = 7.0792e-01, PNorm = 36.4343, GNorm = 3.8366, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.347029
Epoch 10
Validation binary_cross_entropy = 0.487395
Epoch 11
Validation binary_cross_entropy = 0.751119
Epoch 12
Validation binary_cross_entropy = 0.446996
Epoch 13
Validation binary_cross_entropy = 0.436083
Epoch 14
Loss = 7.8564e-01, PNorm = 36.5050, GNorm = 3.2396, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.526895
Epoch 15
Validation binary_cross_entropy = 0.571346
Epoch 16
Validation binary_cross_entropy = 0.694700
Epoch 17
Validation binary_cross_entropy = 0.455148
Epoch 18
Validation binary_cross_entropy = 0.386815
Epoch 19
Loss = 7.1234e-01, PNorm = 36.5705, GNorm = 3.0284, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.584715
Epoch 20
Validation binary_cross_entropy = 0.820932
Epoch 21
Validation binary_cross_entropy = 0.533529
Epoch 22
Validation binary_cross_entropy = 0.338229
Epoch 23
Validation binary_cross_entropy = 0.351415
Epoch 24
Loss = 6.4116e-01, PNorm = 36.6299, GNorm = 1.9567, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.531159
Epoch 25
Validation binary_cross_entropy = 0.776601
Epoch 26
Validation binary_cross_entropy = 0.545488
Epoch 27
Validation binary_cross_entropy = 0.349777
Epoch 28
Validation binary_cross_entropy = 0.349453
Epoch 29
Loss = 6.2716e-01, PNorm = 36.6810, GNorm = 2.5312, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.457470
Epoch 30
Validation binary_cross_entropy = 0.662003
Epoch 31
Validation binary_cross_entropy = 0.556893
Epoch 32
Validation binary_cross_entropy = 0.428335
Epoch 33
Validation binary_cross_entropy = 0.392681
Epoch 34
Loss = 6.1828e-01, PNorm = 36.7342, GNorm = 2.0277, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.432193
Epoch 35
Validation binary_cross_entropy = 0.522101
Epoch 36
Validation binary_cross_entropy = 0.587660
Epoch 37
Validation binary_cross_entropy = 0.532991
Epoch 38
Validation binary_cross_entropy = 0.478009
Epoch 39
Loss = 5.9834e-01, PNorm = 36.7852, GNorm = 2.0875, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.460117
Epoch 40
Validation binary_cross_entropy = 0.474086
Epoch 41
Validation binary_cross_entropy = 0.490464
Epoch 42
Validation binary_cross_entropy = 0.486422
Epoch 43
Validation binary_cross_entropy = 0.527855
Epoch 44
Loss = 6.5111e-01, PNorm = 36.8386, GNorm = 1.6468, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.492447
Epoch 45
Validation binary_cross_entropy = 0.476458
Epoch 46
Validation binary_cross_entropy = 0.479484
Epoch 47
Validation binary_cross_entropy = 0.467801
Epoch 48
Validation binary_cross_entropy = 0.515434
Epoch 49
Loss = 6.1768e-01, PNorm = 36.8986, GNorm = 1.6424, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.508907
Epoch 50
Validation binary_cross_entropy = 0.465467
Epoch 51
Validation binary_cross_entropy = 0.439107
Epoch 52
Validation binary_cross_entropy = 0.426328
Epoch 53
Validation binary_cross_entropy = 0.477727
Epoch 54
Loss = 6.5789e-01, PNorm = 36.9640, GNorm = 1.6299, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.538921
Epoch 55
Validation binary_cross_entropy = 0.575774
Epoch 56
Validation binary_cross_entropy = 0.579284
Epoch 57
Validation binary_cross_entropy = 0.468832
Epoch 58
Validation binary_cross_entropy = 0.390656
Epoch 59
Loss = 6.9938e-01, PNorm = 37.0245, GNorm = 2.7266, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.396945
Epoch 60
Validation binary_cross_entropy = 0.494061
Epoch 61
Validation binary_cross_entropy = 0.619433
Epoch 62
Validation binary_cross_entropy = 0.621301
Epoch 63
Validation binary_cross_entropy = 0.498011
Epoch 64
Loss = 5.8433e-01, PNorm = 37.0686, GNorm = 1.3886, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.411254
Epoch 65
Validation binary_cross_entropy = 0.418108
Epoch 66
Validation binary_cross_entropy = 0.466880
Epoch 67
Validation binary_cross_entropy = 0.561584
Epoch 68
Validation binary_cross_entropy = 0.609152
Epoch 69
Loss = 6.3359e-01, PNorm = 37.1270, GNorm = 1.2988, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.661107
Epoch 70
Validation binary_cross_entropy = 0.595322
Epoch 71
Validation binary_cross_entropy = 0.526976
Epoch 72
Validation binary_cross_entropy = 0.489583
Epoch 73
Validation binary_cross_entropy = 0.498586
Epoch 74
Loss = 6.1544e-01, PNorm = 37.1804, GNorm = 1.3556, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.532416
Epoch 75
Validation binary_cross_entropy = 0.536044
Epoch 76
Validation binary_cross_entropy = 0.536055
Epoch 77
Validation binary_cross_entropy = 0.531076
Epoch 78
Validation binary_cross_entropy = 0.503150
Epoch 79
Loss = 5.8660e-01, PNorm = 37.2268, GNorm = 1.2605, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.490527
Epoch 80
Validation binary_cross_entropy = 0.494188
Epoch 81
Validation binary_cross_entropy = 0.501955
Epoch 82
Validation binary_cross_entropy = 0.501734
Epoch 83
Validation binary_cross_entropy = 0.524606
Epoch 84
Loss = 5.5505e-01, PNorm = 37.2768, GNorm = 1.3792, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.544778
Epoch 85
Validation binary_cross_entropy = 0.552504
Epoch 86
Validation binary_cross_entropy = 0.550510
Epoch 87
Validation binary_cross_entropy = 0.529745
Epoch 88
Validation binary_cross_entropy = 0.541196
Epoch 89
Loss = 5.9163e-01, PNorm = 37.3222, GNorm = 1.2692, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.527047
Epoch 90
Validation binary_cross_entropy = 0.521082
Epoch 91
Validation binary_cross_entropy = 0.528340
Epoch 92
Validation binary_cross_entropy = 0.536018
Epoch 93
Validation binary_cross_entropy = 0.511944
Epoch 94
Loss = 5.9464e-01, PNorm = 37.3654, GNorm = 1.2600, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.496789
Epoch 95
Validation binary_cross_entropy = 0.510665
Epoch 96
Validation binary_cross_entropy = 0.528542
Epoch 97
Validation binary_cross_entropy = 0.499588
Epoch 98
Validation binary_cross_entropy = 0.486394
Epoch 99
Loss = 6.0678e-01, PNorm = 37.4236, GNorm = 1.2421, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.486350
Epoch 100
Validation binary_cross_entropy = 0.484922
Epoch 101
Validation binary_cross_entropy = 0.500350
Epoch 102
Validation binary_cross_entropy = 0.514874
Epoch 103
Validation binary_cross_entropy = 0.526022
Epoch 104
Loss = 5.6226e-01, PNorm = 37.4785, GNorm = 1.2368, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.531233
Epoch 105
Validation binary_cross_entropy = 0.500402
Epoch 106
Validation binary_cross_entropy = 0.501331
Epoch 107
Validation binary_cross_entropy = 0.481192
Epoch 108
Validation binary_cross_entropy = 0.514146
Epoch 109
Loss = 6.5201e-01, PNorm = 37.5225, GNorm = 1.4298, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.538698
Epoch 110
Validation binary_cross_entropy = 0.538822
Epoch 111
Validation binary_cross_entropy = 0.525183
Epoch 112
Validation binary_cross_entropy = 0.519068
Epoch 113
Validation binary_cross_entropy = 0.509499
Epoch 114
Loss = 5.6066e-01, PNorm = 37.5591, GNorm = 0.9934, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.514563
Epoch 115
Validation binary_cross_entropy = 0.517844
Epoch 116
Validation binary_cross_entropy = 0.568252
Epoch 117
Validation binary_cross_entropy = 0.603229
Epoch 118
Validation binary_cross_entropy = 0.605294
Epoch 119
Loss = 5.9168e-01, PNorm = 37.5997, GNorm = 0.9295, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.597325
Epoch 120
Validation binary_cross_entropy = 0.580527
Epoch 121
Validation binary_cross_entropy = 0.537646
Epoch 122
Validation binary_cross_entropy = 0.529520
Epoch 123
Validation binary_cross_entropy = 0.499617
Epoch 124
Loss = 6.1756e-01, PNorm = 37.6499, GNorm = 1.2674, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.468506
Epoch 125
Validation binary_cross_entropy = 0.482410
Epoch 126
Validation binary_cross_entropy = 0.483494
Epoch 127
Validation binary_cross_entropy = 0.512490
Epoch 128
Validation binary_cross_entropy = 0.509673
Epoch 129
Loss = 5.9457e-01, PNorm = 37.7034, GNorm = 1.2814, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.504702
Epoch 130
Validation binary_cross_entropy = 0.488992
Epoch 131
Validation binary_cross_entropy = 0.519787
Epoch 132
Validation binary_cross_entropy = 0.540792
Epoch 133
Validation binary_cross_entropy = 0.535154
Epoch 134
Loss = 5.7994e-01, PNorm = 37.7507, GNorm = 1.0406, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.542011
Epoch 135
Validation binary_cross_entropy = 0.535152
Epoch 136
Validation binary_cross_entropy = 0.530121
Epoch 137
Validation binary_cross_entropy = 0.532345
Epoch 138
Validation binary_cross_entropy = 0.552127
Epoch 139
Loss = 5.7267e-01, PNorm = 37.7901, GNorm = 0.9951, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.553476
Epoch 140
Validation binary_cross_entropy = 0.550564
Epoch 141
Validation binary_cross_entropy = 0.528814
Epoch 142
Validation binary_cross_entropy = 0.537346
Epoch 143
Validation binary_cross_entropy = 0.531209
Epoch 144
Loss = 6.0097e-01, PNorm = 37.8265, GNorm = 1.0325, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.552678
Epoch 145
Validation binary_cross_entropy = 0.556449
Epoch 146
Validation binary_cross_entropy = 0.527463
Epoch 147
Validation binary_cross_entropy = 0.477963
Epoch 148
Validation binary_cross_entropy = 0.482429
Epoch 149
Loss = 5.8793e-01, PNorm = 37.8696, GNorm = 1.3981, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.513486
Epoch 150
Validation binary_cross_entropy = 0.538781
Epoch 151
Validation binary_cross_entropy = 0.529809
Epoch 152
Validation binary_cross_entropy = 0.545914
Epoch 153
Validation binary_cross_entropy = 0.541063
Epoch 154
Loss = 5.7192e-01, PNorm = 37.9128, GNorm = 0.9903, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.552363
Epoch 155
Validation binary_cross_entropy = 0.547552
Epoch 156
Validation binary_cross_entropy = 0.524667
Epoch 157
Validation binary_cross_entropy = 0.502712
Epoch 158
Validation binary_cross_entropy = 0.516139
Epoch 159
Loss = 5.9713e-01, PNorm = 37.9464, GNorm = 1.0079, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.529147
Epoch 160
Validation binary_cross_entropy = 0.530733
Epoch 161
Validation binary_cross_entropy = 0.533005
Epoch 162
Validation binary_cross_entropy = 0.538010
Epoch 163
Validation binary_cross_entropy = 0.545705
Epoch 164
Loss = 5.3368e-01, PNorm = 37.9808, GNorm = 1.2305, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.518689
Epoch 165
Validation binary_cross_entropy = 0.491133
Epoch 166
Validation binary_cross_entropy = 0.476907
Epoch 167
Validation binary_cross_entropy = 0.492259
Epoch 168
Validation binary_cross_entropy = 0.517742
Epoch 169
Loss = 5.8395e-01, PNorm = 38.0145, GNorm = 1.1827, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.539332
Epoch 170
Validation binary_cross_entropy = 0.514216
Epoch 171
Validation binary_cross_entropy = 0.493336
Epoch 172
Validation binary_cross_entropy = 0.498776
Epoch 173
Validation binary_cross_entropy = 0.517398
Epoch 174
Loss = 6.0943e-01, PNorm = 38.0529, GNorm = 1.0082, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.533765
Epoch 175
Validation binary_cross_entropy = 0.534397
Epoch 176
Validation binary_cross_entropy = 0.523492
Epoch 177
Validation binary_cross_entropy = 0.504715
Epoch 178
Validation binary_cross_entropy = 0.512308
Epoch 179
Loss = 6.0856e-01, PNorm = 38.0837, GNorm = 1.0948, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.526302
Epoch 180
Validation binary_cross_entropy = 0.549501
Epoch 181
Validation binary_cross_entropy = 0.570192
Epoch 182
Validation binary_cross_entropy = 0.579957
Epoch 183
Validation binary_cross_entropy = 0.568678
Epoch 184
Loss = 6.1395e-01, PNorm = 38.1179, GNorm = 1.0063, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.542249
Epoch 185
Validation binary_cross_entropy = 0.523403
Epoch 186
Validation binary_cross_entropy = 0.510666
Epoch 187
Validation binary_cross_entropy = 0.517810
Epoch 188
Validation binary_cross_entropy = 0.518007
Epoch 189
Loss = 5.9139e-01, PNorm = 38.1542, GNorm = 0.8286, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.526351
Epoch 190
Validation binary_cross_entropy = 0.522736
Epoch 191
Validation binary_cross_entropy = 0.529491
Epoch 192
Validation binary_cross_entropy = 0.530101
Epoch 193
Validation binary_cross_entropy = 0.554746
Epoch 194
Loss = 6.2151e-01, PNorm = 38.1942, GNorm = 0.8590, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.567194
Epoch 195
Validation binary_cross_entropy = 0.580708
Epoch 196
Validation binary_cross_entropy = 0.569204
Epoch 197
Validation binary_cross_entropy = 0.556639
Epoch 198
Validation binary_cross_entropy = 0.544023
Epoch 199
Loss = 5.6975e-01, PNorm = 38.2284, GNorm = 0.9508, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.543167
Epoch 200
Validation binary_cross_entropy = 0.542099
Epoch 201
Validation binary_cross_entropy = 0.541763
Epoch 202
Validation binary_cross_entropy = 0.547181
Epoch 203
Validation binary_cross_entropy = 0.550597
Epoch 204
Loss = 6.2081e-01, PNorm = 38.2570, GNorm = 0.8616, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.578113
Epoch 205
Validation binary_cross_entropy = 0.613034
Epoch 206
Validation binary_cross_entropy = 0.590006
Epoch 207
Validation binary_cross_entropy = 0.555442
Epoch 208
Validation binary_cross_entropy = 0.519440
Epoch 209
Loss = 6.1434e-01, PNorm = 38.2993, GNorm = 1.1555, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.508333
Epoch 210
Validation binary_cross_entropy = 0.525504
Epoch 211
Validation binary_cross_entropy = 0.522494
Epoch 212
Validation binary_cross_entropy = 0.517771
Epoch 213
Validation binary_cross_entropy = 0.537133
Epoch 214
Loss = 6.0406e-01, PNorm = 38.3361, GNorm = 0.9366, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.547082
Epoch 215
Validation binary_cross_entropy = 0.563107
Epoch 216
Validation binary_cross_entropy = 0.577903
Epoch 217
Validation binary_cross_entropy = 0.574340
Epoch 218
Validation binary_cross_entropy = 0.562854
Epoch 219
Loss = 6.3186e-01, PNorm = 38.3586, GNorm = 0.8832, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.563175
Epoch 220
Validation binary_cross_entropy = 0.562699
Epoch 221
Validation binary_cross_entropy = 0.566279
Epoch 222
Validation binary_cross_entropy = 0.570757
Epoch 223
Validation binary_cross_entropy = 0.580897
Epoch 224
Loss = 5.8720e-01, PNorm = 38.3974, GNorm = 0.7369, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.570964
Epoch 225
Validation binary_cross_entropy = 0.558165
Epoch 226
Validation binary_cross_entropy = 0.549365
Epoch 227
Validation binary_cross_entropy = 0.534683
Epoch 228
Validation binary_cross_entropy = 0.527726
Epoch 229
Loss = 5.6318e-01, PNorm = 38.4353, GNorm = 0.6516, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.530136
Epoch 230
Validation binary_cross_entropy = 0.536553
Epoch 231
Validation binary_cross_entropy = 0.546179
Epoch 232
Validation binary_cross_entropy = 0.566651
Epoch 233
Validation binary_cross_entropy = 0.613886
Epoch 234
Loss = 5.4945e-01, PNorm = 38.4650, GNorm = 1.0552, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.616522
Epoch 235
Validation binary_cross_entropy = 0.593254
Epoch 236
Validation binary_cross_entropy = 0.552548
Epoch 237
Validation binary_cross_entropy = 0.512396
Epoch 238
Validation binary_cross_entropy = 0.495310
Epoch 239
Loss = 6.0309e-01, PNorm = 38.5054, GNorm = 0.8910, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.509644
Epoch 240
Validation binary_cross_entropy = 0.524045
Epoch 241
Validation binary_cross_entropy = 0.541509
Epoch 242
Validation binary_cross_entropy = 0.562591
Epoch 243
Validation binary_cross_entropy = 0.550084
Epoch 244
Loss = 5.8045e-01, PNorm = 38.5384, GNorm = 0.9048, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.530614
Epoch 245
Validation binary_cross_entropy = 0.526807
Epoch 246
Validation binary_cross_entropy = 0.530223
Epoch 247
Validation binary_cross_entropy = 0.536177
Epoch 248
Validation binary_cross_entropy = 0.547294
Epoch 249
Loss = 6.1833e-01, PNorm = 38.5844, GNorm = 0.8162, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.563847
Epoch 250
Validation binary_cross_entropy = 0.570778
Epoch 251
Validation binary_cross_entropy = 0.567976
Epoch 252
Validation binary_cross_entropy = 0.566166
Epoch 253
Validation binary_cross_entropy = 0.566040
Epoch 254
Loss = 6.2309e-01, PNorm = 38.6212, GNorm = 0.9822, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.564398
Epoch 255
Validation binary_cross_entropy = 0.559081
Epoch 256
Validation binary_cross_entropy = 0.565698
Epoch 257
Validation binary_cross_entropy = 0.559940
Epoch 258
Validation binary_cross_entropy = 0.561520
Epoch 259
Loss = 5.7529e-01, PNorm = 38.6554, GNorm = 0.7376, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.561289
Epoch 260
Validation binary_cross_entropy = 0.560697
Epoch 261
Validation binary_cross_entropy = 0.562011
Epoch 262
Validation binary_cross_entropy = 0.578091
Epoch 263
Validation binary_cross_entropy = 0.591289
Epoch 264
Loss = 5.7062e-01, PNorm = 38.6877, GNorm = 0.8716, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.580990
Epoch 265
Validation binary_cross_entropy = 0.577148
Epoch 266
Validation binary_cross_entropy = 0.569943
Epoch 267
Validation binary_cross_entropy = 0.528683
Epoch 268
Validation binary_cross_entropy = 0.486923
Epoch 269
Loss = 5.9121e-01, PNorm = 38.7260, GNorm = 0.9258, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.483871
Epoch 270
Validation binary_cross_entropy = 0.505562
Epoch 271
Validation binary_cross_entropy = 0.544666
Epoch 272
Validation binary_cross_entropy = 0.573485
Epoch 273
Validation binary_cross_entropy = 0.586637
Epoch 274
Loss = 5.7542e-01, PNorm = 38.7639, GNorm = 0.6956, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.591891
Epoch 275
Validation binary_cross_entropy = 0.582078
Epoch 276
Validation binary_cross_entropy = 0.555981
Epoch 277
Validation binary_cross_entropy = 0.521881
Epoch 278
Validation binary_cross_entropy = 0.519498
Epoch 279
Loss = 5.5924e-01, PNorm = 38.7970, GNorm = 0.7997, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.530084
Epoch 280
Validation binary_cross_entropy = 0.545193
Epoch 281
Validation binary_cross_entropy = 0.553875
Epoch 282
Validation binary_cross_entropy = 0.565618
Epoch 283
Validation binary_cross_entropy = 0.574966
Epoch 284
Loss = 5.8042e-01, PNorm = 38.8390, GNorm = 0.6570, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.575512
Epoch 285
Validation binary_cross_entropy = 0.557505
Epoch 286
Validation binary_cross_entropy = 0.525856
Epoch 287
Validation binary_cross_entropy = 0.505243
Epoch 288
Validation binary_cross_entropy = 0.503516
Epoch 289
Loss = 5.9704e-01, PNorm = 38.8770, GNorm = 0.8458, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.508788
Epoch 290
Validation binary_cross_entropy = 0.527331
Epoch 291
Validation binary_cross_entropy = 0.534856
Epoch 292
Validation binary_cross_entropy = 0.528785
Epoch 293
Validation binary_cross_entropy = 0.530046
Epoch 294
Loss = 5.8800e-01, PNorm = 38.9052, GNorm = 1.0850, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.523739
Epoch 295
Validation binary_cross_entropy = 0.545999
Epoch 296
Validation binary_cross_entropy = 0.583593
Epoch 297
Validation binary_cross_entropy = 0.591127
Epoch 298
Validation binary_cross_entropy = 0.579995
Epoch 299
Loss = 5.6417e-01, PNorm = 38.9438, GNorm = 0.7305, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.560592
Model 0 best validation binary_cross_entropy = 0.292739 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.231028
Ensemble test binary_cross_entropy = 0.231028
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.334417
Epoch 1
Validation binary_cross_entropy = 0.297244
Epoch 2
Validation binary_cross_entropy = 0.337041
Epoch 3
Validation binary_cross_entropy = 1.098253
Epoch 4
Loss = 8.8136e-01, PNorm = 36.3723, GNorm = 9.7084, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.504395
Epoch 5
Validation binary_cross_entropy = 0.290507
Epoch 6
Validation binary_cross_entropy = 0.299713
Epoch 7
Validation binary_cross_entropy = 0.960085
Epoch 8
Validation binary_cross_entropy = 0.864312
Epoch 9
Loss = 6.2411e-01, PNorm = 36.4451, GNorm = 3.3801, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.330667
Epoch 10
Validation binary_cross_entropy = 0.297483
Epoch 11
Validation binary_cross_entropy = 0.448156
Epoch 12
Validation binary_cross_entropy = 0.786665
Epoch 13
Validation binary_cross_entropy = 0.469213
Epoch 14
Loss = 7.9122e-01, PNorm = 36.5053, GNorm = 4.2986, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.319159
Epoch 15
Validation binary_cross_entropy = 0.385154
Epoch 16
Validation binary_cross_entropy = 0.643726
Epoch 17
Validation binary_cross_entropy = 0.577117
Epoch 18
Validation binary_cross_entropy = 0.420985
Epoch 19
Loss = 6.4025e-01, PNorm = 36.5680, GNorm = 2.5241, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.424709
Epoch 20
Validation binary_cross_entropy = 0.510550
Epoch 21
Validation binary_cross_entropy = 0.529917
Epoch 22
Validation binary_cross_entropy = 0.460556
Epoch 23
Validation binary_cross_entropy = 0.394142
Epoch 24
Loss = 6.3494e-01, PNorm = 36.6204, GNorm = 1.7306, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.483901
Epoch 25
Validation binary_cross_entropy = 0.574015
Epoch 26
Validation binary_cross_entropy = 0.499471
Epoch 27
Validation binary_cross_entropy = 0.471192
Epoch 28
Validation binary_cross_entropy = 0.492505
Epoch 29
Loss = 6.7313e-01, PNorm = 36.6623, GNorm = 1.7985, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.573949
Epoch 30
Validation binary_cross_entropy = 0.597627
Epoch 31
Validation binary_cross_entropy = 0.565663
Epoch 32
Validation binary_cross_entropy = 0.492833
Epoch 33
Validation binary_cross_entropy = 0.439591
Epoch 34
Loss = 6.1438e-01, PNorm = 36.7007, GNorm = 2.0549, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.506208
Epoch 35
Validation binary_cross_entropy = 0.617446
Epoch 36
Validation binary_cross_entropy = 0.542959
Epoch 37
Validation binary_cross_entropy = 0.523338
Epoch 38
Validation binary_cross_entropy = 0.554998
Epoch 39
Loss = 6.5498e-01, PNorm = 36.7391, GNorm = 1.8805, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.532132
Epoch 40
Validation binary_cross_entropy = 0.481821
Epoch 41
Validation binary_cross_entropy = 0.509960
Epoch 42
Validation binary_cross_entropy = 0.548881
Epoch 43
Validation binary_cross_entropy = 0.596576
Epoch 44
Loss = 6.7338e-01, PNorm = 36.7835, GNorm = 1.8694, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.559071
Epoch 45
Validation binary_cross_entropy = 0.507532
Epoch 46
Validation binary_cross_entropy = 0.483681
Epoch 47
Validation binary_cross_entropy = 0.500592
Epoch 48
Validation binary_cross_entropy = 0.518789
Epoch 49
Loss = 5.9677e-01, PNorm = 36.8320, GNorm = 1.7893, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.488536
Epoch 50
Validation binary_cross_entropy = 0.508867
Epoch 51
Validation binary_cross_entropy = 0.510842
Epoch 52
Validation binary_cross_entropy = 0.500718
Epoch 53
Validation binary_cross_entropy = 0.521818
Epoch 54
Loss = 6.4333e-01, PNorm = 36.8822, GNorm = 1.8120, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.539390
Epoch 55
Validation binary_cross_entropy = 0.486195
Epoch 56
Validation binary_cross_entropy = 0.509115
Epoch 57
Validation binary_cross_entropy = 0.547018
Epoch 58
Validation binary_cross_entropy = 0.513888
Epoch 59
Loss = 5.8481e-01, PNorm = 36.9309, GNorm = 1.3052, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.505241
Epoch 60
Validation binary_cross_entropy = 0.497955
Epoch 61
Validation binary_cross_entropy = 0.542176
Epoch 62
Validation binary_cross_entropy = 0.542425
Epoch 63
Validation binary_cross_entropy = 0.453028
Epoch 64
Loss = 6.2832e-01, PNorm = 36.9777, GNorm = 1.4689, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.475162
Epoch 65
Validation binary_cross_entropy = 0.495816
Epoch 66
Validation binary_cross_entropy = 0.484312
Epoch 67
Validation binary_cross_entropy = 0.485467
Epoch 68
Validation binary_cross_entropy = 0.539760
Epoch 69
Loss = 6.0171e-01, PNorm = 37.0338, GNorm = 1.3854, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.573023
Epoch 70
Validation binary_cross_entropy = 0.540040
Epoch 71
Validation binary_cross_entropy = 0.531935
Epoch 72
Validation binary_cross_entropy = 0.502852
Epoch 73
Validation binary_cross_entropy = 0.484056
Epoch 74
Loss = 6.3276e-01, PNorm = 37.0901, GNorm = 1.4692, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.514070
Epoch 75
Validation binary_cross_entropy = 0.553754
Epoch 76
Validation binary_cross_entropy = 0.584689
Epoch 77
Validation binary_cross_entropy = 0.501214
Epoch 78
Validation binary_cross_entropy = 0.438530
Epoch 79
Loss = 6.1506e-01, PNorm = 37.1462, GNorm = 1.1266, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.453960
Epoch 80
Validation binary_cross_entropy = 0.502664
Epoch 81
Validation binary_cross_entropy = 0.570069
Epoch 82
Validation binary_cross_entropy = 0.541057
Epoch 83
Validation binary_cross_entropy = 0.510772
Epoch 84
Loss = 6.3969e-01, PNorm = 37.1962, GNorm = 1.5020, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.510872
Epoch 85
Validation binary_cross_entropy = 0.529352
Epoch 86
Validation binary_cross_entropy = 0.532455
Epoch 87
Validation binary_cross_entropy = 0.533527
Epoch 88
Validation binary_cross_entropy = 0.528947
Epoch 89
Loss = 6.3948e-01, PNorm = 37.2500, GNorm = 1.6831, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.528744
Epoch 90
Validation binary_cross_entropy = 0.545020
Epoch 91
Validation binary_cross_entropy = 0.575918
Epoch 92
Validation binary_cross_entropy = 0.568311
Epoch 93
Validation binary_cross_entropy = 0.535875
Epoch 94
Loss = 6.9774e-01, PNorm = 37.2855, GNorm = 1.2487, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.521400
Epoch 95
Validation binary_cross_entropy = 0.547999
Epoch 96
Validation binary_cross_entropy = 0.559460
Epoch 97
Validation binary_cross_entropy = 0.569061
Epoch 98
Validation binary_cross_entropy = 0.561395
Epoch 99
Loss = 5.7564e-01, PNorm = 37.3271, GNorm = 1.5331, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.518913
Epoch 100
Validation binary_cross_entropy = 0.524440
Epoch 101
Validation binary_cross_entropy = 0.539212
Epoch 102
Validation binary_cross_entropy = 0.538062
Epoch 103
Validation binary_cross_entropy = 0.543414
Epoch 104
Loss = 6.0465e-01, PNorm = 37.3615, GNorm = 1.1601, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.546373
Epoch 105
Validation binary_cross_entropy = 0.516574
Epoch 106
Validation binary_cross_entropy = 0.507116
Epoch 107
Validation binary_cross_entropy = 0.507306
Epoch 108
Validation binary_cross_entropy = 0.514162
Epoch 109
Loss = 5.7609e-01, PNorm = 37.3920, GNorm = 1.7892, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.529589
Epoch 110
Validation binary_cross_entropy = 0.505948
Epoch 111
Validation binary_cross_entropy = 0.495055
Epoch 112
Validation binary_cross_entropy = 0.490512
Epoch 113
Validation binary_cross_entropy = 0.522623
Epoch 114
Loss = 6.1098e-01, PNorm = 37.4286, GNorm = 1.0688, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.588006
Epoch 115
Validation binary_cross_entropy = 0.609174
Epoch 116
Validation binary_cross_entropy = 0.586110
Epoch 117
Validation binary_cross_entropy = 0.565909
Epoch 118
Validation binary_cross_entropy = 0.557737
Epoch 119
Loss = 5.8080e-01, PNorm = 37.4690, GNorm = 1.3336, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.544278
Epoch 120
Validation binary_cross_entropy = 0.511067
Epoch 121
Validation binary_cross_entropy = 0.513931
Epoch 122
Validation binary_cross_entropy = 0.542112
Epoch 123
Validation binary_cross_entropy = 0.579127
Epoch 124
Loss = 5.7427e-01, PNorm = 37.5097, GNorm = 1.1860, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.578292
Epoch 125
Validation binary_cross_entropy = 0.546907
Epoch 126
Validation binary_cross_entropy = 0.497150
Epoch 127
Validation binary_cross_entropy = 0.464610
Epoch 128
Validation binary_cross_entropy = 0.456690
Epoch 129
Loss = 6.3321e-01, PNorm = 37.5546, GNorm = 0.9636, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.499058
Epoch 130
Validation binary_cross_entropy = 0.557721
Epoch 131
Validation binary_cross_entropy = 0.593087
Epoch 132
Validation binary_cross_entropy = 0.585041
Epoch 133
Validation binary_cross_entropy = 0.566386
Epoch 134
Loss = 5.8169e-01, PNorm = 37.5979, GNorm = 0.9954, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.555879
Epoch 135
Validation binary_cross_entropy = 0.527103
Epoch 136
Validation binary_cross_entropy = 0.495761
Epoch 137
Validation binary_cross_entropy = 0.501321
Epoch 138
Validation binary_cross_entropy = 0.536890
Epoch 139
Loss = 5.7087e-01, PNorm = 37.6360, GNorm = 1.0484, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.538515
Epoch 140
Validation binary_cross_entropy = 0.531247
Epoch 141
Validation binary_cross_entropy = 0.548317
Epoch 142
Validation binary_cross_entropy = 0.556726
Epoch 143
Validation binary_cross_entropy = 0.557809
Epoch 144
Loss = 6.3531e-01, PNorm = 37.6793, GNorm = 0.9458, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.581093
Epoch 145
Validation binary_cross_entropy = 0.579843
Epoch 146
Validation binary_cross_entropy = 0.605933
Epoch 147
Validation binary_cross_entropy = 0.590244
Epoch 148
Validation binary_cross_entropy = 0.543207
Epoch 149
Loss = 6.0466e-01, PNorm = 37.7149, GNorm = 1.1868, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.530580
Epoch 150
Validation binary_cross_entropy = 0.514270
Epoch 151
Validation binary_cross_entropy = 0.499808
Epoch 152
Validation binary_cross_entropy = 0.516970
Epoch 153
Validation binary_cross_entropy = 0.553274
Epoch 154
Loss = 6.0795e-01, PNorm = 37.7535, GNorm = 0.9877, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.591373
Epoch 155
Validation binary_cross_entropy = 0.621065
Epoch 156
Validation binary_cross_entropy = 0.641296
Epoch 157
Validation binary_cross_entropy = 0.584800
Epoch 158
Validation binary_cross_entropy = 0.528468
Epoch 159
Loss = 6.0951e-01, PNorm = 37.7893, GNorm = 1.3427, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.499598
Epoch 160
Validation binary_cross_entropy = 0.552988
Epoch 161
Validation binary_cross_entropy = 0.625907
Epoch 162
Validation binary_cross_entropy = 0.648767
Epoch 163
Validation binary_cross_entropy = 0.613273
Epoch 164
Loss = 6.0573e-01, PNorm = 37.8213, GNorm = 1.0922, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.580371
Epoch 165
Validation binary_cross_entropy = 0.582166
Epoch 166
Validation binary_cross_entropy = 0.609087
Epoch 167
Validation binary_cross_entropy = 0.596066
Epoch 168
Validation binary_cross_entropy = 0.619777
Epoch 169
Loss = 5.8545e-01, PNorm = 37.8584, GNorm = 0.9611, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.611471
Epoch 170
Validation binary_cross_entropy = 0.583953
Epoch 171
Validation binary_cross_entropy = 0.560177
Epoch 172
Validation binary_cross_entropy = 0.565962
Epoch 173
Validation binary_cross_entropy = 0.580685
Epoch 174
Loss = 6.1749e-01, PNorm = 37.9036, GNorm = 0.9991, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.573089
Epoch 175
Validation binary_cross_entropy = 0.570597
Epoch 176
Validation binary_cross_entropy = 0.625965
Epoch 177
Validation binary_cross_entropy = 0.638743
Epoch 178
Validation binary_cross_entropy = 0.611358
Epoch 179
Loss = 5.8293e-01, PNorm = 37.9470, GNorm = 1.1505, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.562078
Epoch 180
Validation binary_cross_entropy = 0.518894
Epoch 181
Validation binary_cross_entropy = 0.495514
Epoch 182
Validation binary_cross_entropy = 0.494061
Epoch 183
Validation binary_cross_entropy = 0.510672
Epoch 184
Loss = 5.9061e-01, PNorm = 37.9912, GNorm = 1.0233, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.551612
Epoch 185
Validation binary_cross_entropy = 0.562483
Epoch 186
Validation binary_cross_entropy = 0.569379
Epoch 187
Validation binary_cross_entropy = 0.542655
Epoch 188
Validation binary_cross_entropy = 0.511251
Epoch 189
Loss = 6.1055e-01, PNorm = 38.0409, GNorm = 0.9134, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.508833
Epoch 190
Validation binary_cross_entropy = 0.516508
Epoch 191
Validation binary_cross_entropy = 0.540496
Epoch 192
Validation binary_cross_entropy = 0.572472
Epoch 193
Validation binary_cross_entropy = 0.577349
Epoch 194
Loss = 6.2200e-01, PNorm = 38.0747, GNorm = 1.2072, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.554033
Epoch 195
Validation binary_cross_entropy = 0.544828
Epoch 196
Validation binary_cross_entropy = 0.540461
Epoch 197
Validation binary_cross_entropy = 0.526349
Epoch 198
Validation binary_cross_entropy = 0.563073
Epoch 199
Loss = 6.4183e-01, PNorm = 38.0988, GNorm = 1.0787, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.549400
Epoch 200
Validation binary_cross_entropy = 0.524311
Epoch 201
Validation binary_cross_entropy = 0.533497
Epoch 202
Validation binary_cross_entropy = 0.551581
Epoch 203
Validation binary_cross_entropy = 0.561436
Epoch 204
Loss = 5.8247e-01, PNorm = 38.1171, GNorm = 0.7937, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.563956
Epoch 205
Validation binary_cross_entropy = 0.569281
Epoch 206
Validation binary_cross_entropy = 0.575926
Epoch 207
Validation binary_cross_entropy = 0.585339
Epoch 208
Validation binary_cross_entropy = 0.577244
Epoch 209
Loss = 5.7487e-01, PNorm = 38.1570, GNorm = 0.7003, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.571775
Epoch 210
Validation binary_cross_entropy = 0.539501
Epoch 211
Validation binary_cross_entropy = 0.507771
Epoch 212
Validation binary_cross_entropy = 0.480016
Epoch 213
Validation binary_cross_entropy = 0.483992
Epoch 214
Loss = 5.7282e-01, PNorm = 38.1993, GNorm = 1.0883, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.519134
Epoch 215
Validation binary_cross_entropy = 0.531794
Epoch 216
Validation binary_cross_entropy = 0.562788
Epoch 217
Validation binary_cross_entropy = 0.601338
Epoch 218
Validation binary_cross_entropy = 0.614113
Epoch 219
Loss = 6.0775e-01, PNorm = 38.2391, GNorm = 0.6982, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.617077
Epoch 220
Validation binary_cross_entropy = 0.600595
Epoch 221
Validation binary_cross_entropy = 0.572541
Epoch 222
Validation binary_cross_entropy = 0.540751
Epoch 223
Validation binary_cross_entropy = 0.514159
Epoch 224
Loss = 6.1710e-01, PNorm = 38.2877, GNorm = 0.7735, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.506730
Epoch 225
Validation binary_cross_entropy = 0.531502
Epoch 226
Validation binary_cross_entropy = 0.569166
Epoch 227
Validation binary_cross_entropy = 0.589854
Epoch 228
Validation binary_cross_entropy = 0.592257
Epoch 229
Loss = 5.8019e-01, PNorm = 38.3343, GNorm = 0.7216, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.584228
Epoch 230
Validation binary_cross_entropy = 0.571662
Epoch 231
Validation binary_cross_entropy = 0.551905
Epoch 232
Validation binary_cross_entropy = 0.547201
Epoch 233
Validation binary_cross_entropy = 0.543195
Epoch 234
Loss = 5.9313e-01, PNorm = 38.3736, GNorm = 0.7396, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.548515
Epoch 235
Validation binary_cross_entropy = 0.570658
Epoch 236
Validation binary_cross_entropy = 0.578490
Epoch 237
Validation binary_cross_entropy = 0.585384
Epoch 238
Validation binary_cross_entropy = 0.594028
Epoch 239
Loss = 5.7649e-01, PNorm = 38.4090, GNorm = 0.6360, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.597727
Epoch 240
Validation binary_cross_entropy = 0.589542
Epoch 241
Validation binary_cross_entropy = 0.579363
Epoch 242
Validation binary_cross_entropy = 0.566039
Epoch 243
Validation binary_cross_entropy = 0.558784
Epoch 244
Loss = 5.7831e-01, PNorm = 38.4448, GNorm = 0.9291, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.549340
Epoch 245
Validation binary_cross_entropy = 0.540778
Epoch 246
Validation binary_cross_entropy = 0.536551
Epoch 247
Validation binary_cross_entropy = 0.548934
Epoch 248
Validation binary_cross_entropy = 0.564154
Epoch 249
Loss = 5.2178e-01, PNorm = 38.4744, GNorm = 0.6602, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.560349
Epoch 250
Validation binary_cross_entropy = 0.549019
Epoch 251
Validation binary_cross_entropy = 0.536976
Epoch 252
Validation binary_cross_entropy = 0.537784
Epoch 253
Validation binary_cross_entropy = 0.545730
Epoch 254
Loss = 5.6214e-01, PNorm = 38.5018, GNorm = 0.7648, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.554201
Epoch 255
Validation binary_cross_entropy = 0.553373
Epoch 256
Validation binary_cross_entropy = 0.553791
Epoch 257
Validation binary_cross_entropy = 0.550412
Epoch 258
Validation binary_cross_entropy = 0.558983
Epoch 259
Loss = 5.9359e-01, PNorm = 38.5305, GNorm = 0.6327, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.570883
Epoch 260
Validation binary_cross_entropy = 0.587156
Epoch 261
Validation binary_cross_entropy = 0.602090
Epoch 262
Validation binary_cross_entropy = 0.610926
Epoch 263
Validation binary_cross_entropy = 0.612010
Epoch 264
Loss = 5.9356e-01, PNorm = 38.5596, GNorm = 0.7797, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.587164
Epoch 265
Validation binary_cross_entropy = 0.566433
Epoch 266
Validation binary_cross_entropy = 0.551737
Epoch 267
Validation binary_cross_entropy = 0.546145
Epoch 268
Validation binary_cross_entropy = 0.543850
Epoch 269
Loss = 6.3163e-01, PNorm = 38.5886, GNorm = 0.8325, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.546517
Epoch 270
Validation binary_cross_entropy = 0.555464
Epoch 271
Validation binary_cross_entropy = 0.556964
Epoch 272
Validation binary_cross_entropy = 0.560576
Epoch 273
Validation binary_cross_entropy = 0.547554
Epoch 274
Loss = 5.7095e-01, PNorm = 38.6142, GNorm = 1.5392, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.556992
Epoch 275
Validation binary_cross_entropy = 0.603061
Epoch 276
Validation binary_cross_entropy = 0.611998
Epoch 277
Validation binary_cross_entropy = 0.609787
Epoch 278
Validation binary_cross_entropy = 0.599058
Epoch 279
Loss = 5.7398e-01, PNorm = 38.6488, GNorm = 0.8064, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.567174
Epoch 280
Validation binary_cross_entropy = 0.541996
Epoch 281
Validation binary_cross_entropy = 0.530773
Epoch 282
Validation binary_cross_entropy = 0.541057
Epoch 283
Validation binary_cross_entropy = 0.572828
Epoch 284
Loss = 6.1000e-01, PNorm = 38.6983, GNorm = 0.9121, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.597204
Epoch 285
Validation binary_cross_entropy = 0.612293
Epoch 286
Validation binary_cross_entropy = 0.622101
Epoch 287
Validation binary_cross_entropy = 0.623830
Epoch 288
Validation binary_cross_entropy = 0.606789
Epoch 289
Loss = 5.8412e-01, PNorm = 38.7389, GNorm = 0.7282, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.590447
Epoch 290
Validation binary_cross_entropy = 0.584031
Epoch 291
Validation binary_cross_entropy = 0.581471
Epoch 292
Validation binary_cross_entropy = 0.599325
Epoch 293
Validation binary_cross_entropy = 0.607006
Epoch 294
Loss = 6.3825e-01, PNorm = 38.7836, GNorm = 0.8161, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.622397
Epoch 295
Validation binary_cross_entropy = 0.629402
Epoch 296
Validation binary_cross_entropy = 0.639778
Epoch 297
Validation binary_cross_entropy = 0.640107
Epoch 298
Validation binary_cross_entropy = 0.628456
Epoch 299
Loss = 5.5930e-01, PNorm = 38.8286, GNorm = 0.7210, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.617925
Model 0 best validation binary_cross_entropy = 0.290507 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.233865
Ensemble test binary_cross_entropy = 0.233865
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.350408
Epoch 1
Validation binary_cross_entropy = 0.293747
Epoch 2
Validation binary_cross_entropy = 0.401075
Epoch 3
Validation binary_cross_entropy = 0.796910
Epoch 4
Loss = 7.6120e-01, PNorm = 36.3715, GNorm = 3.9978, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.478019
Epoch 5
Validation binary_cross_entropy = 0.305061
Epoch 6
Validation binary_cross_entropy = 0.432957
Epoch 7
Validation binary_cross_entropy = 0.841690
Epoch 8
Validation binary_cross_entropy = 0.384091
Epoch 9
Loss = 6.7288e-01, PNorm = 36.4344, GNorm = 3.8324, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.348769
Epoch 10
Validation binary_cross_entropy = 0.636569
Epoch 11
Validation binary_cross_entropy = 0.524645
Epoch 12
Validation binary_cross_entropy = 0.332099
Epoch 13
Validation binary_cross_entropy = 0.354376
Epoch 14
Loss = 8.3550e-01, PNorm = 36.5097, GNorm = 2.8950, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.630790
Epoch 15
Validation binary_cross_entropy = 0.553486
Epoch 16
Validation binary_cross_entropy = 0.324279
Epoch 17
Validation binary_cross_entropy = 0.369667
Epoch 18
Validation binary_cross_entropy = 0.702454
Epoch 19
Loss = 7.3374e-01, PNorm = 36.5767, GNorm = 3.5607, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.746980
Epoch 20
Validation binary_cross_entropy = 0.453321
Epoch 21
Validation binary_cross_entropy = 0.364162
Epoch 22
Validation binary_cross_entropy = 0.491024
Epoch 23
Validation binary_cross_entropy = 0.681178
Epoch 24
Loss = 6.0994e-01, PNorm = 36.6367, GNorm = 2.3807, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.637019
Epoch 25
Validation binary_cross_entropy = 0.499553
Epoch 26
Validation binary_cross_entropy = 0.453327
Epoch 27
Validation binary_cross_entropy = 0.479003
Epoch 28
Validation binary_cross_entropy = 0.521598
Epoch 29
Loss = 6.5342e-01, PNorm = 36.6887, GNorm = 1.8526, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.511685
Epoch 30
Validation binary_cross_entropy = 0.485006
Epoch 31
Validation binary_cross_entropy = 0.492953
Epoch 32
Validation binary_cross_entropy = 0.657910
Epoch 33
Validation binary_cross_entropy = 0.591201
Epoch 34
Loss = 6.6955e-01, PNorm = 36.7371, GNorm = 2.0959, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.446615
Epoch 35
Validation binary_cross_entropy = 0.466868
Epoch 36
Validation binary_cross_entropy = 0.487447
Epoch 37
Validation binary_cross_entropy = 0.517814
Epoch 38
Validation binary_cross_entropy = 0.481834
Epoch 39
Loss = 6.2745e-01, PNorm = 36.7875, GNorm = 2.6293, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.531461
Epoch 40
Validation binary_cross_entropy = 0.579166
Epoch 41
Validation binary_cross_entropy = 0.542279
Epoch 42
Validation binary_cross_entropy = 0.509342
Epoch 43
Validation binary_cross_entropy = 0.498924
Epoch 44
Loss = 5.9478e-01, PNorm = 36.8397, GNorm = 2.2861, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.566700
Epoch 45
Validation binary_cross_entropy = 0.622279
Epoch 46
Validation binary_cross_entropy = 0.564497
Epoch 47
Validation binary_cross_entropy = 0.480664
Epoch 48
Validation binary_cross_entropy = 0.543446
Epoch 49
Loss = 6.1640e-01, PNorm = 36.8912, GNorm = 1.7088, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.561117
Epoch 50
Validation binary_cross_entropy = 0.614272
Epoch 51
Validation binary_cross_entropy = 0.660081
Epoch 52
Validation binary_cross_entropy = 0.563672
Epoch 53
Validation binary_cross_entropy = 0.484286
Epoch 54
Loss = 6.2034e-01, PNorm = 36.9430, GNorm = 1.9538, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.521974
Epoch 55
Validation binary_cross_entropy = 0.614835
Epoch 56
Validation binary_cross_entropy = 0.692854
Epoch 57
Validation binary_cross_entropy = 0.659872
Epoch 58
Validation binary_cross_entropy = 0.506608
Epoch 59
Loss = 5.5799e-01, PNorm = 37.0011, GNorm = 1.7109, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.448811
Epoch 60
Validation binary_cross_entropy = 0.554546
Epoch 61
Validation binary_cross_entropy = 0.688640
Epoch 62
Validation binary_cross_entropy = 0.623156
Epoch 63
Validation binary_cross_entropy = 0.506814
Epoch 64
Loss = 5.9552e-01, PNorm = 37.0537, GNorm = 1.8732, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.484972
Epoch 65
Validation binary_cross_entropy = 0.564325
Epoch 66
Validation binary_cross_entropy = 0.630228
Epoch 67
Validation binary_cross_entropy = 0.623871
Epoch 68
Validation binary_cross_entropy = 0.622105
Epoch 69
Loss = 5.5183e-01, PNorm = 37.1001, GNorm = 1.7979, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.600626
Epoch 70
Validation binary_cross_entropy = 0.548728
Epoch 71
Validation binary_cross_entropy = 0.491000
Epoch 72
Validation binary_cross_entropy = 0.524453
Epoch 73
Validation binary_cross_entropy = 0.568454
Epoch 74
Loss = 5.8516e-01, PNorm = 37.1580, GNorm = 1.8391, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.520819
Epoch 75
Validation binary_cross_entropy = 0.496801
Epoch 76
Validation binary_cross_entropy = 0.517497
Epoch 77
Validation binary_cross_entropy = 0.504827
Epoch 78
Validation binary_cross_entropy = 0.509859
Epoch 79
Loss = 5.6483e-01, PNorm = 37.2013, GNorm = 1.5041, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.486088
Epoch 80
Validation binary_cross_entropy = 0.500531
Epoch 81
Validation binary_cross_entropy = 0.545997
Epoch 82
Validation binary_cross_entropy = 0.595092
Epoch 83
Validation binary_cross_entropy = 0.647283
Epoch 84
Loss = 6.1225e-01, PNorm = 37.2497, GNorm = 1.4982, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.594333
Epoch 85
Validation binary_cross_entropy = 0.516449
Epoch 86
Validation binary_cross_entropy = 0.467990
Epoch 87
Validation binary_cross_entropy = 0.497556
Epoch 88
Validation binary_cross_entropy = 0.575725
Epoch 89
Loss = 6.0009e-01, PNorm = 37.3111, GNorm = 1.5719, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.602420
Epoch 90
Validation binary_cross_entropy = 0.586313
Epoch 91
Validation binary_cross_entropy = 0.579701
Epoch 92
Validation binary_cross_entropy = 0.541009
Epoch 93
Validation binary_cross_entropy = 0.536374
Epoch 94
Loss = 6.2314e-01, PNorm = 37.3572, GNorm = 0.9558, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.551157
Epoch 95
Validation binary_cross_entropy = 0.567408
Epoch 96
Validation binary_cross_entropy = 0.564330
Epoch 97
Validation binary_cross_entropy = 0.551079
Epoch 98
Validation binary_cross_entropy = 0.552538
Epoch 99
Loss = 6.4241e-01, PNorm = 37.4060, GNorm = 1.5025, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.534663
Epoch 100
Validation binary_cross_entropy = 0.504557
Epoch 101
Validation binary_cross_entropy = 0.489896
Epoch 102
Validation binary_cross_entropy = 0.512458
Epoch 103
Validation binary_cross_entropy = 0.512920
Epoch 104
Loss = 5.9111e-01, PNorm = 37.4624, GNorm = 1.1265, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.503757
Epoch 105
Validation binary_cross_entropy = 0.527052
Epoch 106
Validation binary_cross_entropy = 0.561082
Epoch 107
Validation binary_cross_entropy = 0.588463
Epoch 108
Validation binary_cross_entropy = 0.526835
Epoch 109
Loss = 5.9415e-01, PNorm = 37.5058, GNorm = 1.2810, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.452532
Epoch 110
Validation binary_cross_entropy = 0.453545
Epoch 111
Validation binary_cross_entropy = 0.527790
Epoch 112
Validation binary_cross_entropy = 0.530872
Epoch 113
Validation binary_cross_entropy = 0.491211
Epoch 114
Loss = 6.1331e-01, PNorm = 37.5463, GNorm = 1.2863, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.480692
Epoch 115
Validation binary_cross_entropy = 0.519276
Epoch 116
Validation binary_cross_entropy = 0.546675
Epoch 117
Validation binary_cross_entropy = 0.516266
Epoch 118
Validation binary_cross_entropy = 0.514612
Epoch 119
Loss = 5.6895e-01, PNorm = 37.5829, GNorm = 1.2406, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.495090
Epoch 120
Validation binary_cross_entropy = 0.491064
Epoch 121
Validation binary_cross_entropy = 0.503839
Epoch 122
Validation binary_cross_entropy = 0.496218
Epoch 123
Validation binary_cross_entropy = 0.493564
Epoch 124
Loss = 5.8821e-01, PNorm = 37.6126, GNorm = 1.2476, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.476734
Epoch 125
Validation binary_cross_entropy = 0.473647
Epoch 126
Validation binary_cross_entropy = 0.485028
Epoch 127
Validation binary_cross_entropy = 0.479093
Epoch 128
Validation binary_cross_entropy = 0.456288
Epoch 129
Loss = 6.0022e-01, PNorm = 37.6426, GNorm = 1.3371, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.490876
Epoch 130
Validation binary_cross_entropy = 0.548895
Epoch 131
Validation binary_cross_entropy = 0.574813
Epoch 132
Validation binary_cross_entropy = 0.590586
Epoch 133
Validation binary_cross_entropy = 0.551404
Epoch 134
Loss = 5.6990e-01, PNorm = 37.6703, GNorm = 1.0751, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.512480
Epoch 135
Validation binary_cross_entropy = 0.526621
Epoch 136
Validation binary_cross_entropy = 0.531426
Epoch 137
Validation binary_cross_entropy = 0.547109
Epoch 138
Validation binary_cross_entropy = 0.530395
Epoch 139
Loss = 5.9869e-01, PNorm = 37.7021, GNorm = 1.2971, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.536485
Epoch 140
Validation binary_cross_entropy = 0.567188
Epoch 141
Validation binary_cross_entropy = 0.576642
Epoch 142
Validation binary_cross_entropy = 0.537481
Epoch 143
Validation binary_cross_entropy = 0.503686
Epoch 144
Loss = 6.0551e-01, PNorm = 37.7311, GNorm = 1.2075, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.494124
Epoch 145
Validation binary_cross_entropy = 0.511519
Epoch 146
Validation binary_cross_entropy = 0.552453
Epoch 147
Validation binary_cross_entropy = 0.561201
Epoch 148
Validation binary_cross_entropy = 0.541689
Epoch 149
Loss = 5.9834e-01, PNorm = 37.7713, GNorm = 1.3680, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.521429
Epoch 150
Validation binary_cross_entropy = 0.510433
Epoch 151
Validation binary_cross_entropy = 0.480331
Epoch 152
Validation binary_cross_entropy = 0.479679
Epoch 153
Validation binary_cross_entropy = 0.483117
Epoch 154
Loss = 6.1699e-01, PNorm = 37.8109, GNorm = 1.1519, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.519538
Epoch 155
Validation binary_cross_entropy = 0.525510
Epoch 156
Validation binary_cross_entropy = 0.532958
Epoch 157
Validation binary_cross_entropy = 0.549056
Epoch 158
Validation binary_cross_entropy = 0.552714
Epoch 159
Loss = 5.7730e-01, PNorm = 37.8418, GNorm = 1.0983, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.562742
Epoch 160
Validation binary_cross_entropy = 0.570083
Epoch 161
Validation binary_cross_entropy = 0.560485
Epoch 162
Validation binary_cross_entropy = 0.593586
Epoch 163
Validation binary_cross_entropy = 0.610212
Epoch 164
Loss = 5.9442e-01, PNorm = 37.8792, GNorm = 0.9214, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.644517
Epoch 165
Validation binary_cross_entropy = 0.652868
Epoch 166
Validation binary_cross_entropy = 0.638866
Epoch 167
Validation binary_cross_entropy = 0.593018
Epoch 168
Validation binary_cross_entropy = 0.537927
Epoch 169
Loss = 5.8390e-01, PNorm = 37.9180, GNorm = 0.9224, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.519515
Epoch 170
Validation binary_cross_entropy = 0.517541
Epoch 171
Validation binary_cross_entropy = 0.555155
Epoch 172
Validation binary_cross_entropy = 0.612051
Epoch 173
Validation binary_cross_entropy = 0.626917
Epoch 174
Loss = 6.1067e-01, PNorm = 37.9626, GNorm = 1.2027, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.599585
Epoch 175
Validation binary_cross_entropy = 0.528584
Epoch 176
Validation binary_cross_entropy = 0.452179
Epoch 177
Validation binary_cross_entropy = 0.463570
Epoch 178
Validation binary_cross_entropy = 0.511053
Epoch 179
Loss = 5.9951e-01, PNorm = 38.0132, GNorm = 1.1132, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.556945
Epoch 180
Validation binary_cross_entropy = 0.577703
Epoch 181
Validation binary_cross_entropy = 0.595471
Epoch 182
Validation binary_cross_entropy = 0.600329
Epoch 183
Validation binary_cross_entropy = 0.594705
Epoch 184
Loss = 5.6645e-01, PNorm = 38.0539, GNorm = 0.8452, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.591982
Epoch 185
Validation binary_cross_entropy = 0.575723
Epoch 186
Validation binary_cross_entropy = 0.549611
Epoch 187
Validation binary_cross_entropy = 0.547603
Epoch 188
Validation binary_cross_entropy = 0.570933
Epoch 189
Loss = 5.8377e-01, PNorm = 38.0949, GNorm = 1.4481, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.593183
Epoch 190
Validation binary_cross_entropy = 0.587121
Epoch 191
Validation binary_cross_entropy = 0.575934
Epoch 192
Validation binary_cross_entropy = 0.563171
Epoch 193
Validation binary_cross_entropy = 0.548055
Epoch 194
Loss = 6.0533e-01, PNorm = 38.1285, GNorm = 1.6328, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.525993
Epoch 195
Validation binary_cross_entropy = 0.538147
Epoch 196
Validation binary_cross_entropy = 0.574838
Epoch 197
Validation binary_cross_entropy = 0.599261
Epoch 198
Validation binary_cross_entropy = 0.601233
Epoch 199
Loss = 5.6660e-01, PNorm = 38.1749, GNorm = 0.8397, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.584261
Epoch 200
Validation binary_cross_entropy = 0.555845
Epoch 201
Validation binary_cross_entropy = 0.540440
Epoch 202
Validation binary_cross_entropy = 0.526984
Epoch 203
Validation binary_cross_entropy = 0.512794
Epoch 204
Loss = 6.3269e-01, PNorm = 38.2085, GNorm = 0.8052, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.532384
Epoch 205
Validation binary_cross_entropy = 0.550542
Epoch 206
Validation binary_cross_entropy = 0.567010
Epoch 207
Validation binary_cross_entropy = 0.574374
Epoch 208
Validation binary_cross_entropy = 0.569969
Epoch 209
Loss = 5.5059e-01, PNorm = 38.2394, GNorm = 0.8827, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.563803
Epoch 210
Validation binary_cross_entropy = 0.580998
Epoch 211
Validation binary_cross_entropy = 0.582452
Epoch 212
Validation binary_cross_entropy = 0.603582
Epoch 213
Validation binary_cross_entropy = 0.616936
Epoch 214
Loss = 5.8445e-01, PNorm = 38.2778, GNorm = 0.8249, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.618706
Epoch 215
Validation binary_cross_entropy = 0.613338
Epoch 216
Validation binary_cross_entropy = 0.608161
Epoch 217
Validation binary_cross_entropy = 0.605104
Epoch 218
Validation binary_cross_entropy = 0.609351
Epoch 219
Loss = 5.9003e-01, PNorm = 38.3118, GNorm = 0.7922, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.610705
Epoch 220
Validation binary_cross_entropy = 0.606166
Epoch 221
Validation binary_cross_entropy = 0.601936
Epoch 222
Validation binary_cross_entropy = 0.601836
Epoch 223
Validation binary_cross_entropy = 0.601394
Epoch 224
Loss = 5.6897e-01, PNorm = 38.3503, GNorm = 0.8360, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.600074
Epoch 225
Validation binary_cross_entropy = 0.594292
Epoch 226
Validation binary_cross_entropy = 0.589818
Epoch 227
Validation binary_cross_entropy = 0.579247
Epoch 228
Validation binary_cross_entropy = 0.575567
Epoch 229
Loss = 5.6978e-01, PNorm = 38.3873, GNorm = 0.8838, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.567344
Epoch 230
Validation binary_cross_entropy = 0.567003
Epoch 231
Validation binary_cross_entropy = 0.574630
Epoch 232
Validation binary_cross_entropy = 0.582432
Epoch 233
Validation binary_cross_entropy = 0.588902
Epoch 234
Loss = 5.9773e-01, PNorm = 38.4278, GNorm = 0.6361, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.601924
Epoch 235
Validation binary_cross_entropy = 0.603236
Epoch 236
Validation binary_cross_entropy = 0.596387
Epoch 237
Validation binary_cross_entropy = 0.581380
Epoch 238
Validation binary_cross_entropy = 0.578639
Epoch 239
Loss = 5.6615e-01, PNorm = 38.4651, GNorm = 1.3460, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.575600
Epoch 240
Validation binary_cross_entropy = 0.568048
Epoch 241
Validation binary_cross_entropy = 0.545875
Epoch 242
Validation binary_cross_entropy = 0.523817
Epoch 243
Validation binary_cross_entropy = 0.514359
Epoch 244
Loss = 6.1746e-01, PNorm = 38.5138, GNorm = 1.2058, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.511573
Epoch 245
Validation binary_cross_entropy = 0.525186
Epoch 246
Validation binary_cross_entropy = 0.550103
Epoch 247
Validation binary_cross_entropy = 0.578403
Epoch 248
Validation binary_cross_entropy = 0.591461
Epoch 249
Loss = 6.0249e-01, PNorm = 38.5571, GNorm = 0.8780, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.593724
Epoch 250
Validation binary_cross_entropy = 0.578824
Epoch 251
Validation binary_cross_entropy = 0.556683
Epoch 252
Validation binary_cross_entropy = 0.535191
Epoch 253
Validation binary_cross_entropy = 0.522513
Epoch 254
Loss = 5.7778e-01, PNorm = 38.5984, GNorm = 1.0659, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.512294
Epoch 255
Validation binary_cross_entropy = 0.511920
Epoch 256
Validation binary_cross_entropy = 0.528589
Epoch 257
Validation binary_cross_entropy = 0.547617
Epoch 258
Validation binary_cross_entropy = 0.562558
Epoch 259
Loss = 5.7113e-01, PNorm = 38.6337, GNorm = 0.7024, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.578288
Epoch 260
Validation binary_cross_entropy = 0.580758
Epoch 261
Validation binary_cross_entropy = 0.568328
Epoch 262
Validation binary_cross_entropy = 0.562313
Epoch 263
Validation binary_cross_entropy = 0.555993
Epoch 264
Loss = 5.8024e-01, PNorm = 38.6746, GNorm = 0.6157, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.554025
Epoch 265
Validation binary_cross_entropy = 0.548866
Epoch 266
Validation binary_cross_entropy = 0.551206
Epoch 267
Validation binary_cross_entropy = 0.555902
Epoch 268
Validation binary_cross_entropy = 0.559005
Epoch 269
Loss = 5.6753e-01, PNorm = 38.7246, GNorm = 0.7656, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.561228
Epoch 270
Validation binary_cross_entropy = 0.559503
Epoch 271
Validation binary_cross_entropy = 0.566426
Epoch 272
Validation binary_cross_entropy = 0.558194
Epoch 273
Validation binary_cross_entropy = 0.553195
Epoch 274
Loss = 6.0016e-01, PNorm = 38.7615, GNorm = 0.6391, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.550570
Epoch 275
Validation binary_cross_entropy = 0.542503
Epoch 276
Validation binary_cross_entropy = 0.535578
Epoch 277
Validation binary_cross_entropy = 0.533473
Epoch 278
Validation binary_cross_entropy = 0.533951
Epoch 279
Loss = 5.9039e-01, PNorm = 38.7942, GNorm = 0.8841, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.538157
Epoch 280
Validation binary_cross_entropy = 0.550799
Epoch 281
Validation binary_cross_entropy = 0.560860
Epoch 282
Validation binary_cross_entropy = 0.575002
Epoch 283
Validation binary_cross_entropy = 0.579976
Epoch 284
Loss = 6.0020e-01, PNorm = 38.8349, GNorm = 1.2612, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.558592
Epoch 285
Validation binary_cross_entropy = 0.524030
Epoch 286
Validation binary_cross_entropy = 0.510640
Epoch 287
Validation binary_cross_entropy = 0.506905
Epoch 288
Validation binary_cross_entropy = 0.528100
Epoch 289
Loss = 5.7449e-01, PNorm = 38.8708, GNorm = 0.9916, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.540892
Epoch 290
Validation binary_cross_entropy = 0.555873
Epoch 291
Validation binary_cross_entropy = 0.565212
Epoch 292
Validation binary_cross_entropy = 0.564102
Epoch 293
Validation binary_cross_entropy = 0.558935
Epoch 294
Loss = 5.7306e-01, PNorm = 38.9145, GNorm = 0.8205, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.548433
Epoch 295
Validation binary_cross_entropy = 0.530853
Epoch 296
Validation binary_cross_entropy = 0.528635
Epoch 297
Validation binary_cross_entropy = 0.539256
Epoch 298
Validation binary_cross_entropy = 0.552125
Epoch 299
Loss = 6.1584e-01, PNorm = 38.9558, GNorm = 1.0370, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.559145
Model 0 best validation binary_cross_entropy = 0.293747 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.234482
Ensemble test binary_cross_entropy = 0.234482
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.349019
Epoch 1
Validation binary_cross_entropy = 0.292273
Epoch 2
Validation binary_cross_entropy = 0.335558
Epoch 3
Validation binary_cross_entropy = 0.798856
Epoch 4
Loss = 7.8853e-01, PNorm = 36.3701, GNorm = 6.2090, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.615002
Epoch 5
Validation binary_cross_entropy = 0.297689
Epoch 6
Validation binary_cross_entropy = 0.315995
Epoch 7
Validation binary_cross_entropy = 0.679412
Epoch 8
Validation binary_cross_entropy = 0.704949
Epoch 9
Loss = 6.2306e-01, PNorm = 36.4336, GNorm = 3.1685, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.336212
Epoch 10
Validation binary_cross_entropy = 0.332488
Epoch 11
Validation binary_cross_entropy = 0.705805
Epoch 12
Validation binary_cross_entropy = 0.539878
Epoch 13
Validation binary_cross_entropy = 0.332977
Epoch 14
Loss = 8.0441e-01, PNorm = 36.5049, GNorm = 4.3490, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.371007
Epoch 15
Validation binary_cross_entropy = 0.632323
Epoch 16
Validation binary_cross_entropy = 0.518235
Epoch 17
Validation binary_cross_entropy = 0.395826
Epoch 18
Validation binary_cross_entropy = 0.381726
Epoch 19
Loss = 6.7910e-01, PNorm = 36.5643, GNorm = 3.2838, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.467492
Epoch 20
Validation binary_cross_entropy = 0.615934
Epoch 21
Validation binary_cross_entropy = 0.541173
Epoch 22
Validation binary_cross_entropy = 0.408646
Epoch 23
Validation binary_cross_entropy = 0.367144
Epoch 24
Loss = 6.3286e-01, PNorm = 36.6243, GNorm = 1.8374, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.442319
Epoch 25
Validation binary_cross_entropy = 0.605616
Epoch 26
Validation binary_cross_entropy = 0.574294
Epoch 27
Validation binary_cross_entropy = 0.439115
Epoch 28
Validation binary_cross_entropy = 0.425209
Epoch 29
Loss = 5.8490e-01, PNorm = 36.6754, GNorm = 2.0397, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.484401
Epoch 30
Validation binary_cross_entropy = 0.572519
Epoch 31
Validation binary_cross_entropy = 0.607432
Epoch 32
Validation binary_cross_entropy = 0.546989
Epoch 33
Validation binary_cross_entropy = 0.469897
Epoch 34
Loss = 6.1801e-01, PNorm = 36.7137, GNorm = 1.6788, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.447827
Epoch 35
Validation binary_cross_entropy = 0.447710
Epoch 36
Validation binary_cross_entropy = 0.535702
Epoch 37
Validation binary_cross_entropy = 0.601280
Epoch 38
Validation binary_cross_entropy = 0.597988
Epoch 39
Loss = 5.8696e-01, PNorm = 36.7659, GNorm = 1.8670, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.551627
Epoch 40
Validation binary_cross_entropy = 0.563388
Epoch 41
Validation binary_cross_entropy = 0.517673
Epoch 42
Validation binary_cross_entropy = 0.528332
Epoch 43
Validation binary_cross_entropy = 0.573126
Epoch 44
Loss = 6.2182e-01, PNorm = 36.8159, GNorm = 1.6877, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.491256
Epoch 45
Validation binary_cross_entropy = 0.441724
Epoch 46
Validation binary_cross_entropy = 0.501895
Epoch 47
Validation binary_cross_entropy = 0.531925
Epoch 48
Validation binary_cross_entropy = 0.550051
Epoch 49
Loss = 6.0931e-01, PNorm = 36.8645, GNorm = 1.5443, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.511061
Epoch 50
Validation binary_cross_entropy = 0.450010
Epoch 51
Validation binary_cross_entropy = 0.438813
Epoch 52
Validation binary_cross_entropy = 0.448512
Epoch 53
Validation binary_cross_entropy = 0.541012
Epoch 54
Loss = 6.1053e-01, PNorm = 36.9210, GNorm = 1.7002, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.635612
Epoch 55
Validation binary_cross_entropy = 0.570804
Epoch 56
Validation binary_cross_entropy = 0.487886
Epoch 57
Validation binary_cross_entropy = 0.460311
Epoch 58
Validation binary_cross_entropy = 0.451189
Epoch 59
Loss = 6.3888e-01, PNorm = 36.9787, GNorm = 2.2313, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.497785
Epoch 60
Validation binary_cross_entropy = 0.490604
Epoch 61
Validation binary_cross_entropy = 0.450175
Epoch 62
Validation binary_cross_entropy = 0.466679
Epoch 63
Validation binary_cross_entropy = 0.487513
Epoch 64
Loss = 6.2793e-01, PNorm = 37.0230, GNorm = 1.5329, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.469139
Epoch 65
Validation binary_cross_entropy = 0.474599
Epoch 66
Validation binary_cross_entropy = 0.427807
Epoch 67
Validation binary_cross_entropy = 0.455656
Epoch 68
Validation binary_cross_entropy = 0.439909
Epoch 69
Loss = 5.9816e-01, PNorm = 37.0751, GNorm = 1.3455, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.512658
Epoch 70
Validation binary_cross_entropy = 0.520495
Epoch 71
Validation binary_cross_entropy = 0.509074
Epoch 72
Validation binary_cross_entropy = 0.516522
Epoch 73
Validation binary_cross_entropy = 0.533822
Epoch 74
Loss = 5.7525e-01, PNorm = 37.1318, GNorm = 1.8171, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.514056
Epoch 75
Validation binary_cross_entropy = 0.453965
Epoch 76
Validation binary_cross_entropy = 0.447370
Epoch 77
Validation binary_cross_entropy = 0.505242
Epoch 78
Validation binary_cross_entropy = 0.547648
Epoch 79
Loss = 6.0861e-01, PNorm = 37.1856, GNorm = 1.3064, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.532468
Epoch 80
Validation binary_cross_entropy = 0.453629
Epoch 81
Validation binary_cross_entropy = 0.437111
Epoch 82
Validation binary_cross_entropy = 0.471959
Epoch 83
Validation binary_cross_entropy = 0.496114
Epoch 84
Loss = 6.2262e-01, PNorm = 37.2352, GNorm = 1.6155, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.476163
Epoch 85
Validation binary_cross_entropy = 0.512135
Epoch 86
Validation binary_cross_entropy = 0.584128
Epoch 87
Validation binary_cross_entropy = 0.546017
Epoch 88
Validation binary_cross_entropy = 0.486723
Epoch 89
Loss = 6.1151e-01, PNorm = 37.2829, GNorm = 1.2198, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.475366
Epoch 90
Validation binary_cross_entropy = 0.508289
Epoch 91
Validation binary_cross_entropy = 0.565049
Epoch 92
Validation binary_cross_entropy = 0.581153
Epoch 93
Validation binary_cross_entropy = 0.554934
Epoch 94
Loss = 5.4909e-01, PNorm = 37.3295, GNorm = 1.0437, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.537174
Epoch 95
Validation binary_cross_entropy = 0.515642
Epoch 96
Validation binary_cross_entropy = 0.506292
Epoch 97
Validation binary_cross_entropy = 0.511344
Epoch 98
Validation binary_cross_entropy = 0.511749
Epoch 99
Loss = 5.5172e-01, PNorm = 37.3696, GNorm = 1.0828, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.514422
Epoch 100
Validation binary_cross_entropy = 0.518719
Epoch 101
Validation binary_cross_entropy = 0.532284
Epoch 102
Validation binary_cross_entropy = 0.553758
Epoch 103
Validation binary_cross_entropy = 0.540088
Epoch 104
Loss = 5.9381e-01, PNorm = 37.4010, GNorm = 1.5071, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.523305
Epoch 105
Validation binary_cross_entropy = 0.528489
Epoch 106
Validation binary_cross_entropy = 0.518689
Epoch 107
Validation binary_cross_entropy = 0.512716
Epoch 108
Validation binary_cross_entropy = 0.547902
Epoch 109
Loss = 5.7636e-01, PNorm = 37.4468, GNorm = 1.2340, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.555181
Epoch 110
Validation binary_cross_entropy = 0.556459
Epoch 111
Validation binary_cross_entropy = 0.542733
Epoch 112
Validation binary_cross_entropy = 0.542626
Epoch 113
Validation binary_cross_entropy = 0.529066
Epoch 114
Loss = 5.8528e-01, PNorm = 37.5004, GNorm = 1.3846, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.495818
Epoch 115
Validation binary_cross_entropy = 0.477680
Epoch 116
Validation binary_cross_entropy = 0.473842
Epoch 117
Validation binary_cross_entropy = 0.507742
Epoch 118
Validation binary_cross_entropy = 0.563583
Epoch 119
Loss = 5.7489e-01, PNorm = 37.5396, GNorm = 1.2983, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.617860
Epoch 120
Validation binary_cross_entropy = 0.604683
Epoch 121
Validation binary_cross_entropy = 0.551020
Epoch 122
Validation binary_cross_entropy = 0.529321
Epoch 123
Validation binary_cross_entropy = 0.529013
Epoch 124
Loss = 6.2278e-01, PNorm = 37.5790, GNorm = 1.0865, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.548185
Epoch 125
Validation binary_cross_entropy = 0.560422
Epoch 126
Validation binary_cross_entropy = 0.553450
Epoch 127
Validation binary_cross_entropy = 0.524852
Epoch 128
Validation binary_cross_entropy = 0.498935
Epoch 129
Loss = 6.1301e-01, PNorm = 37.6201, GNorm = 1.1795, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.498959
Epoch 130
Validation binary_cross_entropy = 0.511844
Epoch 131
Validation binary_cross_entropy = 0.533688
Epoch 132
Validation binary_cross_entropy = 0.555370
Epoch 133
Validation binary_cross_entropy = 0.564496
Epoch 134
Loss = 6.2116e-01, PNorm = 37.6602, GNorm = 1.0944, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.548726
Epoch 135
Validation binary_cross_entropy = 0.541363
Epoch 136
Validation binary_cross_entropy = 0.536630
Epoch 137
Validation binary_cross_entropy = 0.513679
Epoch 138
Validation binary_cross_entropy = 0.494486
Epoch 139
Loss = 5.6874e-01, PNorm = 37.6975, GNorm = 1.4921, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.492968
Epoch 140
Validation binary_cross_entropy = 0.515929
Epoch 141
Validation binary_cross_entropy = 0.540578
Epoch 142
Validation binary_cross_entropy = 0.550447
Epoch 143
Validation binary_cross_entropy = 0.544364
Epoch 144
Loss = 5.9183e-01, PNorm = 37.7333, GNorm = 1.3498, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.539513
Epoch 145
Validation binary_cross_entropy = 0.531927
Epoch 146
Validation binary_cross_entropy = 0.523164
Epoch 147
Validation binary_cross_entropy = 0.509680
Epoch 148
Validation binary_cross_entropy = 0.523514
Epoch 149
Loss = 5.7584e-01, PNorm = 37.7622, GNorm = 0.9975, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.543443
Epoch 150
Validation binary_cross_entropy = 0.534634
Epoch 151
Validation binary_cross_entropy = 0.529292
Epoch 152
Validation binary_cross_entropy = 0.507751
Epoch 153
Validation binary_cross_entropy = 0.503998
Epoch 154
Loss = 5.7702e-01, PNorm = 37.7963, GNorm = 1.7596, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.499069
Epoch 155
Validation binary_cross_entropy = 0.500493
Epoch 156
Validation binary_cross_entropy = 0.511712
Epoch 157
Validation binary_cross_entropy = 0.540127
Epoch 158
Validation binary_cross_entropy = 0.540792
Epoch 159
Loss = 5.8325e-01, PNorm = 37.8260, GNorm = 1.1409, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.492071
Epoch 160
Validation binary_cross_entropy = 0.484071
Epoch 161
Validation binary_cross_entropy = 0.515033
Epoch 162
Validation binary_cross_entropy = 0.516940
Epoch 163
Validation binary_cross_entropy = 0.501774
Epoch 164
Loss = 6.1902e-01, PNorm = 37.8583, GNorm = 1.3137, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.482569
Epoch 165
Validation binary_cross_entropy = 0.500945
Epoch 166
Validation binary_cross_entropy = 0.537650
Epoch 167
Validation binary_cross_entropy = 0.571966
Epoch 168
Validation binary_cross_entropy = 0.576678
Epoch 169
Loss = 6.0262e-01, PNorm = 37.8880, GNorm = 0.9370, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.574235
Epoch 170
Validation binary_cross_entropy = 0.563351
Epoch 171
Validation binary_cross_entropy = 0.543849
Epoch 172
Validation binary_cross_entropy = 0.537900
Epoch 173
Validation binary_cross_entropy = 0.541914
Epoch 174
Loss = 5.8110e-01, PNorm = 37.9189, GNorm = 0.9778, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.516525
Epoch 175
Validation binary_cross_entropy = 0.508639
Epoch 176
Validation binary_cross_entropy = 0.534892
Epoch 177
Validation binary_cross_entropy = 0.573011
Epoch 178
Validation binary_cross_entropy = 0.599571
Epoch 179
Loss = 5.9181e-01, PNorm = 37.9521, GNorm = 1.4151, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.564280
Epoch 180
Validation binary_cross_entropy = 0.536091
Epoch 181
Validation binary_cross_entropy = 0.537341
Epoch 182
Validation binary_cross_entropy = 0.541747
Epoch 183
Validation binary_cross_entropy = 0.545223
Epoch 184
Loss = 5.7673e-01, PNorm = 37.9919, GNorm = 1.0758, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.568444
Epoch 185
Validation binary_cross_entropy = 0.583129
Epoch 186
Validation binary_cross_entropy = 0.563039
Epoch 187
Validation binary_cross_entropy = 0.530981
Epoch 188
Validation binary_cross_entropy = 0.505538
Epoch 189
Loss = 5.8998e-01, PNorm = 38.0280, GNorm = 0.8472, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.522093
Epoch 190
Validation binary_cross_entropy = 0.547757
Epoch 191
Validation binary_cross_entropy = 0.567519
Epoch 192
Validation binary_cross_entropy = 0.573974
Epoch 193
Validation binary_cross_entropy = 0.561055
Epoch 194
Loss = 5.6932e-01, PNorm = 38.0727, GNorm = 0.9069, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.525313
Epoch 195
Validation binary_cross_entropy = 0.506961
Epoch 196
Validation binary_cross_entropy = 0.505665
Epoch 197
Validation binary_cross_entropy = 0.505717
Epoch 198
Validation binary_cross_entropy = 0.531310
Epoch 199
Loss = 6.7311e-01, PNorm = 38.1123, GNorm = 0.9576, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.546796
Epoch 200
Validation binary_cross_entropy = 0.566281
Epoch 201
Validation binary_cross_entropy = 0.561424
Epoch 202
Validation binary_cross_entropy = 0.554858
Epoch 203
Validation binary_cross_entropy = 0.530609
Epoch 204
Loss = 5.8135e-01, PNorm = 38.1436, GNorm = 1.0258, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.512060
Epoch 205
Validation binary_cross_entropy = 0.523582
Epoch 206
Validation binary_cross_entropy = 0.553876
Epoch 207
Validation binary_cross_entropy = 0.584373
Epoch 208
Validation binary_cross_entropy = 0.577469
Epoch 209
Loss = 5.7601e-01, PNorm = 38.1739, GNorm = 0.9875, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.550615
Epoch 210
Validation binary_cross_entropy = 0.528051
Epoch 211
Validation binary_cross_entropy = 0.505504
Epoch 212
Validation binary_cross_entropy = 0.503000
Epoch 213
Validation binary_cross_entropy = 0.533527
Epoch 214
Loss = 6.1557e-01, PNorm = 38.2206, GNorm = 0.7738, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.555412
Epoch 215
Validation binary_cross_entropy = 0.572727
Epoch 216
Validation binary_cross_entropy = 0.586491
Epoch 217
Validation binary_cross_entropy = 0.582960
Epoch 218
Validation binary_cross_entropy = 0.572507
Epoch 219
Loss = 5.9014e-01, PNorm = 38.2546, GNorm = 0.9639, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.557602
Epoch 220
Validation binary_cross_entropy = 0.545903
Epoch 221
Validation binary_cross_entropy = 0.548506
Epoch 222
Validation binary_cross_entropy = 0.545570
Epoch 223
Validation binary_cross_entropy = 0.545818
Epoch 224
Loss = 5.9237e-01, PNorm = 38.2885, GNorm = 0.7948, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.551436
Epoch 225
Validation binary_cross_entropy = 0.550443
Epoch 226
Validation binary_cross_entropy = 0.546938
Epoch 227
Validation binary_cross_entropy = 0.558769
Epoch 228
Validation binary_cross_entropy = 0.574259
Epoch 229
Loss = 5.8093e-01, PNorm = 38.3154, GNorm = 0.8387, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.571681
Epoch 230
Validation binary_cross_entropy = 0.554911
Epoch 231
Validation binary_cross_entropy = 0.545713
Epoch 232
Validation binary_cross_entropy = 0.546720
Epoch 233
Validation binary_cross_entropy = 0.556824
Epoch 234
Loss = 5.7173e-01, PNorm = 38.3438, GNorm = 0.8791, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.565674
Epoch 235
Validation binary_cross_entropy = 0.576959
Epoch 236
Validation binary_cross_entropy = 0.582837
Epoch 237
Validation binary_cross_entropy = 0.579358
Epoch 238
Validation binary_cross_entropy = 0.560965
Epoch 239
Loss = 6.0158e-01, PNorm = 38.3732, GNorm = 0.8175, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.552585
Epoch 240
Validation binary_cross_entropy = 0.529813
Epoch 241
Validation binary_cross_entropy = 0.513280
Epoch 242
Validation binary_cross_entropy = 0.499035
Epoch 243
Validation binary_cross_entropy = 0.512552
Epoch 244
Loss = 5.6920e-01, PNorm = 38.4151, GNorm = 0.8942, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.518771
Epoch 245
Validation binary_cross_entropy = 0.538275
Epoch 246
Validation binary_cross_entropy = 0.552899
Epoch 247
Validation binary_cross_entropy = 0.553220
Epoch 248
Validation binary_cross_entropy = 0.532634
Epoch 249
Loss = 5.6784e-01, PNorm = 38.4470, GNorm = 1.2055, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.519844
Epoch 250
Validation binary_cross_entropy = 0.516342
Epoch 251
Validation binary_cross_entropy = 0.538054
Epoch 252
Validation binary_cross_entropy = 0.544914
Epoch 253
Validation binary_cross_entropy = 0.544496
Epoch 254
Loss = 6.0007e-01, PNorm = 38.4797, GNorm = 0.7151, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.540288
Epoch 255
Validation binary_cross_entropy = 0.537972
Epoch 256
Validation binary_cross_entropy = 0.533589
Epoch 257
Validation binary_cross_entropy = 0.531192
Epoch 258
Validation binary_cross_entropy = 0.526645
Epoch 259
Loss = 5.8468e-01, PNorm = 38.5064, GNorm = 0.7265, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.527034
Epoch 260
Validation binary_cross_entropy = 0.546433
Epoch 261
Validation binary_cross_entropy = 0.574461
Epoch 262
Validation binary_cross_entropy = 0.595438
Epoch 263
Validation binary_cross_entropy = 0.612817
Epoch 264
Loss = 6.0796e-01, PNorm = 38.5332, GNorm = 0.9723, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.595860
Epoch 265
Validation binary_cross_entropy = 0.572282
Epoch 266
Validation binary_cross_entropy = 0.529085
Epoch 267
Validation binary_cross_entropy = 0.504146
Epoch 268
Validation binary_cross_entropy = 0.494931
Epoch 269
Loss = 5.9971e-01, PNorm = 38.5621, GNorm = 0.6795, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.529601
Epoch 270
Validation binary_cross_entropy = 0.567596
Epoch 271
Validation binary_cross_entropy = 0.572206
Epoch 272
Validation binary_cross_entropy = 0.551613
Epoch 273
Validation binary_cross_entropy = 0.544565
Epoch 274
Loss = 5.8745e-01, PNorm = 38.6000, GNorm = 0.9789, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.543097
Epoch 275
Validation binary_cross_entropy = 0.527442
Epoch 276
Validation binary_cross_entropy = 0.547481
Epoch 277
Validation binary_cross_entropy = 0.592273
Epoch 278
Validation binary_cross_entropy = 0.616643
Epoch 279
Loss = 6.3003e-01, PNorm = 38.6381, GNorm = 1.2265, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.610708
Epoch 280
Validation binary_cross_entropy = 0.584256
Epoch 281
Validation binary_cross_entropy = 0.564925
Epoch 282
Validation binary_cross_entropy = 0.554250
Epoch 283
Validation binary_cross_entropy = 0.560800
Epoch 284
Loss = 5.7631e-01, PNorm = 38.6670, GNorm = 0.9242, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.572235
Epoch 285
Validation binary_cross_entropy = 0.590013
Epoch 286
Validation binary_cross_entropy = 0.595487
Epoch 287
Validation binary_cross_entropy = 0.586057
Epoch 288
Validation binary_cross_entropy = 0.574422
Epoch 289
Loss = 6.2836e-01, PNorm = 38.6918, GNorm = 0.7326, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.573045
Epoch 290
Validation binary_cross_entropy = 0.559605
Epoch 291
Validation binary_cross_entropy = 0.553591
Epoch 292
Validation binary_cross_entropy = 0.558532
Epoch 293
Validation binary_cross_entropy = 0.559150
Epoch 294
Loss = 5.8698e-01, PNorm = 38.7335, GNorm = 1.0467, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.556103
Epoch 295
Validation binary_cross_entropy = 0.553494
Epoch 296
Validation binary_cross_entropy = 0.553043
Epoch 297
Validation binary_cross_entropy = 0.558132
Epoch 298
Validation binary_cross_entropy = 0.565060
Epoch 299
Loss = 6.0378e-01, PNorm = 38.7699, GNorm = 1.2389, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.564731
Model 0 best validation binary_cross_entropy = 0.292273 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.223972
Ensemble test binary_cross_entropy = 0.223972
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.336679
Epoch 1
Validation binary_cross_entropy = 0.292352
Epoch 2
Validation binary_cross_entropy = 0.408664
Epoch 3
Validation binary_cross_entropy = 0.881566
Epoch 4
Loss = 7.5936e-01, PNorm = 36.3695, GNorm = 7.7226, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.584564
Epoch 5
Validation binary_cross_entropy = 0.298178
Epoch 6
Validation binary_cross_entropy = 0.436532
Epoch 7
Validation binary_cross_entropy = 1.178476
Epoch 8
Validation binary_cross_entropy = 0.404552
Epoch 9
Loss = 7.8407e-01, PNorm = 36.4331, GNorm = 5.5666, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.339151
Epoch 10
Validation binary_cross_entropy = 0.554971
Epoch 11
Validation binary_cross_entropy = 0.616052
Epoch 12
Validation binary_cross_entropy = 0.416023
Epoch 13
Validation binary_cross_entropy = 0.347156
Epoch 14
Loss = 8.4245e-01, PNorm = 36.5099, GNorm = 3.7532, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.404351
Epoch 15
Validation binary_cross_entropy = 0.550384
Epoch 16
Validation binary_cross_entropy = 0.429069
Epoch 17
Validation binary_cross_entropy = 0.366457
Epoch 18
Validation binary_cross_entropy = 0.443162
Epoch 19
Loss = 6.9820e-01, PNorm = 36.5767, GNorm = 3.6012, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.520046
Epoch 20
Validation binary_cross_entropy = 0.384970
Epoch 21
Validation binary_cross_entropy = 0.399933
Epoch 22
Validation binary_cross_entropy = 0.477118
Epoch 23
Validation binary_cross_entropy = 0.481100
Epoch 24
Loss = 6.2540e-01, PNorm = 36.6384, GNorm = 2.1053, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.433563
Epoch 25
Validation binary_cross_entropy = 0.502218
Epoch 26
Validation binary_cross_entropy = 0.706986
Epoch 27
Validation binary_cross_entropy = 0.580409
Epoch 28
Validation binary_cross_entropy = 0.422626
Epoch 29
Loss = 6.2273e-01, PNorm = 36.6937, GNorm = 2.5470, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.400097
Epoch 30
Validation binary_cross_entropy = 0.487901
Epoch 31
Validation binary_cross_entropy = 0.477846
Epoch 32
Validation binary_cross_entropy = 0.453005
Epoch 33
Validation binary_cross_entropy = 0.399903
Epoch 34
Loss = 6.5036e-01, PNorm = 36.7395, GNorm = 3.2532, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.444567
Epoch 35
Validation binary_cross_entropy = 0.494836
Epoch 36
Validation binary_cross_entropy = 0.546457
Epoch 37
Validation binary_cross_entropy = 0.467781
Epoch 38
Validation binary_cross_entropy = 0.424130
Epoch 39
Loss = 6.3140e-01, PNorm = 36.7936, GNorm = 2.0871, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.428294
Epoch 40
Validation binary_cross_entropy = 0.486989
Epoch 41
Validation binary_cross_entropy = 0.503353
Epoch 42
Validation binary_cross_entropy = 0.483135
Epoch 43
Validation binary_cross_entropy = 0.488070
Epoch 44
Loss = 6.6253e-01, PNorm = 36.8508, GNorm = 1.3251, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.509967
Epoch 45
Validation binary_cross_entropy = 0.538897
Epoch 46
Validation binary_cross_entropy = 0.526808
Epoch 47
Validation binary_cross_entropy = 0.536788
Epoch 48
Validation binary_cross_entropy = 0.488571
Epoch 49
Loss = 6.1704e-01, PNorm = 36.9090, GNorm = 1.8898, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.427617
Epoch 50
Validation binary_cross_entropy = 0.455829
Epoch 51
Validation binary_cross_entropy = 0.556765
Epoch 52
Validation binary_cross_entropy = 0.551464
Epoch 53
Validation binary_cross_entropy = 0.513507
Epoch 54
Loss = 5.9380e-01, PNorm = 36.9714, GNorm = 1.9430, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.468662
Epoch 55
Validation binary_cross_entropy = 0.470341
Epoch 56
Validation binary_cross_entropy = 0.559147
Epoch 57
Validation binary_cross_entropy = 0.634065
Epoch 58
Validation binary_cross_entropy = 0.557619
Epoch 59
Loss = 5.7438e-01, PNorm = 37.0283, GNorm = 1.5625, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.510561
Epoch 60
Validation binary_cross_entropy = 0.513111
Epoch 61
Validation binary_cross_entropy = 0.539309
Epoch 62
Validation binary_cross_entropy = 0.542912
Epoch 63
Validation binary_cross_entropy = 0.547479
Epoch 64
Loss = 6.2237e-01, PNorm = 37.0782, GNorm = 1.4252, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.569025
Epoch 65
Validation binary_cross_entropy = 0.533885
Epoch 66
Validation binary_cross_entropy = 0.499988
Epoch 67
Validation binary_cross_entropy = 0.487182
Epoch 68
Validation binary_cross_entropy = 0.520879
Epoch 69
Loss = 5.9034e-01, PNorm = 37.1281, GNorm = 1.1380, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.551128
Epoch 70
Validation binary_cross_entropy = 0.559065
Epoch 71
Validation binary_cross_entropy = 0.551762
Epoch 72
Validation binary_cross_entropy = 0.537094
Epoch 73
Validation binary_cross_entropy = 0.537179
Epoch 74
Loss = 5.7387e-01, PNorm = 37.1746, GNorm = 1.1521, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.560608
Epoch 75
Validation binary_cross_entropy = 0.570400
Epoch 76
Validation binary_cross_entropy = 0.586603
Epoch 77
Validation binary_cross_entropy = 0.562046
Epoch 78
Validation binary_cross_entropy = 0.535052
Epoch 79
Loss = 6.1704e-01, PNorm = 37.2248, GNorm = 1.3403, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.519976
Epoch 80
Validation binary_cross_entropy = 0.517714
Epoch 81
Validation binary_cross_entropy = 0.518741
Epoch 82
Validation binary_cross_entropy = 0.539143
Epoch 83
Validation binary_cross_entropy = 0.544660
Epoch 84
Loss = 6.0371e-01, PNorm = 37.2695, GNorm = 1.5695, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.552290
Epoch 85
Validation binary_cross_entropy = 0.573897
Epoch 86
Validation binary_cross_entropy = 0.633140
Epoch 87
Validation binary_cross_entropy = 0.629240
Epoch 88
Validation binary_cross_entropy = 0.541850
Epoch 89
Loss = 6.4591e-01, PNorm = 37.3135, GNorm = 1.3802, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.503866
Epoch 90
Validation binary_cross_entropy = 0.545964
Epoch 91
Validation binary_cross_entropy = 0.604686
Epoch 92
Validation binary_cross_entropy = 0.518435
Epoch 93
Validation binary_cross_entropy = 0.460430
Epoch 94
Loss = 6.9327e-01, PNorm = 37.3424, GNorm = 2.0022, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.475932
Epoch 95
Validation binary_cross_entropy = 0.535618
Epoch 96
Validation binary_cross_entropy = 0.612398
Epoch 97
Validation binary_cross_entropy = 0.641702
Epoch 98
Validation binary_cross_entropy = 0.562134
Epoch 99
Loss = 6.0739e-01, PNorm = 37.3840, GNorm = 1.0914, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.523105
Epoch 100
Validation binary_cross_entropy = 0.510683
Epoch 101
Validation binary_cross_entropy = 0.509634
Epoch 102
Validation binary_cross_entropy = 0.514837
Epoch 103
Validation binary_cross_entropy = 0.550681
Epoch 104
Loss = 5.8320e-01, PNorm = 37.4303, GNorm = 1.0820, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.607951
Epoch 105
Validation binary_cross_entropy = 0.578624
Epoch 106
Validation binary_cross_entropy = 0.502039
Epoch 107
Validation binary_cross_entropy = 0.469352
Epoch 108
Validation binary_cross_entropy = 0.483260
Epoch 109
Loss = 5.9156e-01, PNorm = 37.4712, GNorm = 1.4247, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.541930
Epoch 110
Validation binary_cross_entropy = 0.568883
Epoch 111
Validation binary_cross_entropy = 0.497665
Epoch 112
Validation binary_cross_entropy = 0.466780
Epoch 113
Validation binary_cross_entropy = 0.481236
Epoch 114
Loss = 5.9928e-01, PNorm = 37.5153, GNorm = 1.4301, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.503883
Epoch 115
Validation binary_cross_entropy = 0.556986
Epoch 116
Validation binary_cross_entropy = 0.609612
Epoch 117
Validation binary_cross_entropy = 0.603982
Epoch 118
Validation binary_cross_entropy = 0.524474
Epoch 119
Loss = 6.1535e-01, PNorm = 37.5616, GNorm = 1.1285, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.464555
Epoch 120
Validation binary_cross_entropy = 0.446233
Epoch 121
Validation binary_cross_entropy = 0.499977
Epoch 122
Validation binary_cross_entropy = 0.598272
Epoch 123
Validation binary_cross_entropy = 0.606478
Epoch 124
Loss = 6.2538e-01, PNorm = 37.6128, GNorm = 1.3248, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.545651
Epoch 125
Validation binary_cross_entropy = 0.497256
Epoch 126
Validation binary_cross_entropy = 0.502516
Epoch 127
Validation binary_cross_entropy = 0.523898
Epoch 128
Validation binary_cross_entropy = 0.549894
Epoch 129
Loss = 6.1000e-01, PNorm = 37.6598, GNorm = 1.1734, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.572894
Epoch 130
Validation binary_cross_entropy = 0.569590
Epoch 131
Validation binary_cross_entropy = 0.557045
Epoch 132
Validation binary_cross_entropy = 0.553478
Epoch 133
Validation binary_cross_entropy = 0.517392
Epoch 134
Loss = 5.4480e-01, PNorm = 37.7074, GNorm = 0.9632, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.506052
Epoch 135
Validation binary_cross_entropy = 0.512646
Epoch 136
Validation binary_cross_entropy = 0.499142
Epoch 137
Validation binary_cross_entropy = 0.491197
Epoch 138
Validation binary_cross_entropy = 0.512339
Epoch 139
Loss = 6.2091e-01, PNorm = 37.7445, GNorm = 1.3238, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.538001
Epoch 140
Validation binary_cross_entropy = 0.545601
Epoch 141
Validation binary_cross_entropy = 0.517980
Epoch 142
Validation binary_cross_entropy = 0.493352
Epoch 143
Validation binary_cross_entropy = 0.456323
Epoch 144
Loss = 6.2411e-01, PNorm = 37.7914, GNorm = 1.2588, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.460401
Epoch 145
Validation binary_cross_entropy = 0.485030
Epoch 146
Validation binary_cross_entropy = 0.522931
Epoch 147
Validation binary_cross_entropy = 0.523967
Epoch 148
Validation binary_cross_entropy = 0.517612
Epoch 149
Loss = 6.1519e-01, PNorm = 37.8286, GNorm = 0.9799, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.535211
Epoch 150
Validation binary_cross_entropy = 0.546289
Epoch 151
Validation binary_cross_entropy = 0.596729
Epoch 152
Validation binary_cross_entropy = 0.620052
Epoch 153
Validation binary_cross_entropy = 0.598761
Epoch 154
Loss = 5.8987e-01, PNorm = 37.8639, GNorm = 0.9035, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.569454
Epoch 155
Validation binary_cross_entropy = 0.540279
Epoch 156
Validation binary_cross_entropy = 0.525572
Epoch 157
Validation binary_cross_entropy = 0.534741
Epoch 158
Validation binary_cross_entropy = 0.566321
Epoch 159
Loss = 5.7362e-01, PNorm = 37.9067, GNorm = 0.9755, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.581825
Epoch 160
Validation binary_cross_entropy = 0.550266
Epoch 161
Validation binary_cross_entropy = 0.509514
Epoch 162
Validation binary_cross_entropy = 0.517244
Epoch 163
Validation binary_cross_entropy = 0.521448
Epoch 164
Loss = 6.0134e-01, PNorm = 37.9535, GNorm = 1.5275, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.528489
Epoch 165
Validation binary_cross_entropy = 0.542547
Epoch 166
Validation binary_cross_entropy = 0.558999
Epoch 167
Validation binary_cross_entropy = 0.560717
Epoch 168
Validation binary_cross_entropy = 0.552862
Epoch 169
Loss = 5.7773e-01, PNorm = 37.9878, GNorm = 1.0635, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.556968
Epoch 170
Validation binary_cross_entropy = 0.541620
Epoch 171
Validation binary_cross_entropy = 0.499600
Epoch 172
Validation binary_cross_entropy = 0.476810
Epoch 173
Validation binary_cross_entropy = 0.496685
Epoch 174
Loss = 5.9498e-01, PNorm = 38.0168, GNorm = 1.0177, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.528463
Epoch 175
Validation binary_cross_entropy = 0.553594
Epoch 176
Validation binary_cross_entropy = 0.555156
Epoch 177
Validation binary_cross_entropy = 0.540786
Epoch 178
Validation binary_cross_entropy = 0.535298
Epoch 179
Loss = 5.8815e-01, PNorm = 38.0556, GNorm = 1.1724, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.539435
Epoch 180
Validation binary_cross_entropy = 0.508059
Epoch 181
Validation binary_cross_entropy = 0.516110
Epoch 182
Validation binary_cross_entropy = 0.531573
Epoch 183
Validation binary_cross_entropy = 0.544980
Epoch 184
Loss = 5.8412e-01, PNorm = 38.0812, GNorm = 0.9969, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.583366
Epoch 185
Validation binary_cross_entropy = 0.611613
Epoch 186
Validation binary_cross_entropy = 0.618629
Epoch 187
Validation binary_cross_entropy = 0.601756
Epoch 188
Validation binary_cross_entropy = 0.587764
Epoch 189
Loss = 5.9942e-01, PNorm = 38.1185, GNorm = 0.9837, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.559045
Epoch 190
Validation binary_cross_entropy = 0.541414
Epoch 191
Validation binary_cross_entropy = 0.529559
Epoch 192
Validation binary_cross_entropy = 0.531293
Epoch 193
Validation binary_cross_entropy = 0.554165
Epoch 194
Loss = 6.0320e-01, PNorm = 38.1649, GNorm = 1.0970, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.563942
Epoch 195
Validation binary_cross_entropy = 0.571775
Epoch 196
Validation binary_cross_entropy = 0.572890
Epoch 197
Validation binary_cross_entropy = 0.571910
Epoch 198
Validation binary_cross_entropy = 0.564738
Epoch 199
Loss = 6.3403e-01, PNorm = 38.2098, GNorm = 0.7954, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.559926
Epoch 200
Validation binary_cross_entropy = 0.540903
Epoch 201
Validation binary_cross_entropy = 0.521326
Epoch 202
Validation binary_cross_entropy = 0.512496
Epoch 203
Validation binary_cross_entropy = 0.521600
Epoch 204
Loss = 5.8527e-01, PNorm = 38.2476, GNorm = 0.9181, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.539209
Epoch 205
Validation binary_cross_entropy = 0.552349
Epoch 206
Validation binary_cross_entropy = 0.562886
Epoch 207
Validation binary_cross_entropy = 0.560986
Epoch 208
Validation binary_cross_entropy = 0.552525
Epoch 209
Loss = 5.7168e-01, PNorm = 38.2756, GNorm = 0.8086, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.542051
Epoch 210
Validation binary_cross_entropy = 0.541093
Epoch 211
Validation binary_cross_entropy = 0.535776
Epoch 212
Validation binary_cross_entropy = 0.532030
Epoch 213
Validation binary_cross_entropy = 0.558890
Epoch 214
Loss = 5.9985e-01, PNorm = 38.3034, GNorm = 0.9162, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.583982
Epoch 215
Validation binary_cross_entropy = 0.576988
Epoch 216
Validation binary_cross_entropy = 0.572247
Epoch 217
Validation binary_cross_entropy = 0.553347
Epoch 218
Validation binary_cross_entropy = 0.558587
Epoch 219
Loss = 5.5706e-01, PNorm = 38.3404, GNorm = 0.8072, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.548720
Epoch 220
Validation binary_cross_entropy = 0.534637
Epoch 221
Validation binary_cross_entropy = 0.529962
Epoch 222
Validation binary_cross_entropy = 0.512811
Epoch 223
Validation binary_cross_entropy = 0.537230
Epoch 224
Loss = 5.7292e-01, PNorm = 38.3791, GNorm = 1.0709, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.562646
Epoch 225
Validation binary_cross_entropy = 0.611980
Epoch 226
Validation binary_cross_entropy = 0.649216
Epoch 227
Validation binary_cross_entropy = 0.648962
Epoch 228
Validation binary_cross_entropy = 0.618677
Epoch 229
Loss = 6.0696e-01, PNorm = 38.4220, GNorm = 0.9938, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.568319
Epoch 230
Validation binary_cross_entropy = 0.537840
Epoch 231
Validation binary_cross_entropy = 0.526054
Epoch 232
Validation binary_cross_entropy = 0.519231
Epoch 233
Validation binary_cross_entropy = 0.538790
Epoch 234
Loss = 6.0317e-01, PNorm = 38.4673, GNorm = 0.7773, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.575911
Epoch 235
Validation binary_cross_entropy = 0.578300
Epoch 236
Validation binary_cross_entropy = 0.581492
Epoch 237
Validation binary_cross_entropy = 0.575397
Epoch 238
Validation binary_cross_entropy = 0.567001
Epoch 239
Loss = 5.7264e-01, PNorm = 38.5017, GNorm = 0.6532, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.564086
Epoch 240
Validation binary_cross_entropy = 0.569165
Epoch 241
Validation binary_cross_entropy = 0.581806
Epoch 242
Validation binary_cross_entropy = 0.562152
Epoch 243
Validation binary_cross_entropy = 0.532632
Epoch 244
Loss = 6.1140e-01, PNorm = 38.5377, GNorm = 1.0680, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.535235
Epoch 245
Validation binary_cross_entropy = 0.566083
Epoch 246
Validation binary_cross_entropy = 0.602756
Epoch 247
Validation binary_cross_entropy = 0.609681
Epoch 248
Validation binary_cross_entropy = 0.630159
Epoch 249
Loss = 6.0945e-01, PNorm = 38.5764, GNorm = 0.7679, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.623026
Epoch 250
Validation binary_cross_entropy = 0.615937
Epoch 251
Validation binary_cross_entropy = 0.593804
Epoch 252
Validation binary_cross_entropy = 0.573930
Epoch 253
Validation binary_cross_entropy = 0.544232
Epoch 254
Loss = 5.5717e-01, PNorm = 38.6104, GNorm = 0.7373, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.542409
Epoch 255
Validation binary_cross_entropy = 0.549261
Epoch 256
Validation binary_cross_entropy = 0.564828
Epoch 257
Validation binary_cross_entropy = 0.585982
Epoch 258
Validation binary_cross_entropy = 0.569247
Epoch 259
Loss = 5.5853e-01, PNorm = 38.6470, GNorm = 0.7862, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.514714
Epoch 260
Validation binary_cross_entropy = 0.465605
Epoch 261
Validation binary_cross_entropy = 0.458043
Epoch 262
Validation binary_cross_entropy = 0.521155
Epoch 263
Validation binary_cross_entropy = 0.591620
Epoch 264
Loss = 6.0571e-01, PNorm = 38.6774, GNorm = 0.7927, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.620231
Epoch 265
Validation binary_cross_entropy = 0.617000
Epoch 266
Validation binary_cross_entropy = 0.563333
Epoch 267
Validation binary_cross_entropy = 0.531708
Epoch 268
Validation binary_cross_entropy = 0.526440
Epoch 269
Loss = 5.7007e-01, PNorm = 38.7185, GNorm = 0.9945, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.526353
Epoch 270
Validation binary_cross_entropy = 0.546587
Epoch 271
Validation binary_cross_entropy = 0.575924
Epoch 272
Validation binary_cross_entropy = 0.591269
Epoch 273
Validation binary_cross_entropy = 0.605200
Epoch 274
Loss = 5.8012e-01, PNorm = 38.7688, GNorm = 0.8362, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.605260
Epoch 275
Validation binary_cross_entropy = 0.597910
Epoch 276
Validation binary_cross_entropy = 0.595215
Epoch 277
Validation binary_cross_entropy = 0.581327
Epoch 278
Validation binary_cross_entropy = 0.561803
Epoch 279
Loss = 5.6525e-01, PNorm = 38.8136, GNorm = 0.9079, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.547297
Epoch 280
Validation binary_cross_entropy = 0.532025
Epoch 281
Validation binary_cross_entropy = 0.514919
Epoch 282
Validation binary_cross_entropy = 0.505512
Epoch 283
Validation binary_cross_entropy = 0.511606
Epoch 284
Loss = 5.8596e-01, PNorm = 38.8490, GNorm = 0.8690, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.518858
Epoch 285
Validation binary_cross_entropy = 0.527241
Epoch 286
Validation binary_cross_entropy = 0.555707
Epoch 287
Validation binary_cross_entropy = 0.593142
Epoch 288
Validation binary_cross_entropy = 0.602230
Epoch 289
Loss = 5.4545e-01, PNorm = 38.9024, GNorm = 0.7629, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.589919
Epoch 290
Validation binary_cross_entropy = 0.556573
Epoch 291
Validation binary_cross_entropy = 0.529773
Epoch 292
Validation binary_cross_entropy = 0.517793
Epoch 293
Validation binary_cross_entropy = 0.521029
Epoch 294
Loss = 6.2415e-01, PNorm = 38.9464, GNorm = 0.8439, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.529840
Epoch 295
Validation binary_cross_entropy = 0.542360
Epoch 296
Validation binary_cross_entropy = 0.542618
Epoch 297
Validation binary_cross_entropy = 0.543984
Epoch 298
Validation binary_cross_entropy = 0.548785
Epoch 299
Loss = 5.9037e-01, PNorm = 38.9881, GNorm = 0.8939, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.542435
Model 0 best validation binary_cross_entropy = 0.292352 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.229356
Ensemble test binary_cross_entropy = 0.229356
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2300, out_features=500, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=500, out_features=500, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=500, out_features=1, bias=True)
  )
)
Number of parameters = 1,401,501
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.351440
Epoch 1
Validation binary_cross_entropy = 0.291981
Epoch 2
Validation binary_cross_entropy = 0.372771
Epoch 3
Validation binary_cross_entropy = 0.948063
Epoch 4
Loss = 8.4850e-01, PNorm = 36.3700, GNorm = 8.1279, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.616355
Epoch 5
Validation binary_cross_entropy = 0.297593
Epoch 6
Validation binary_cross_entropy = 0.325795
Epoch 7
Validation binary_cross_entropy = 0.967769
Epoch 8
Validation binary_cross_entropy = 0.527104
Epoch 9
Loss = 6.2674e-01, PNorm = 36.4310, GNorm = 3.1532, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.317831
Epoch 10
Validation binary_cross_entropy = 0.422289
Epoch 11
Validation binary_cross_entropy = 0.697081
Epoch 12
Validation binary_cross_entropy = 0.415282
Epoch 13
Validation binary_cross_entropy = 0.347502
Epoch 14
Loss = 8.2429e-01, PNorm = 36.5033, GNorm = 5.1271, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.481918
Epoch 15
Validation binary_cross_entropy = 0.715929
Epoch 16
Validation binary_cross_entropy = 0.420614
Epoch 17
Validation binary_cross_entropy = 0.365584
Epoch 18
Validation binary_cross_entropy = 0.476820
Epoch 19
Loss = 7.1587e-01, PNorm = 36.5681, GNorm = 4.8613, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.732958
Epoch 20
Validation binary_cross_entropy = 0.452737
Epoch 21
Validation binary_cross_entropy = 0.446548
Epoch 22
Validation binary_cross_entropy = 0.581905
Epoch 23
Validation binary_cross_entropy = 0.524581
Epoch 24
Loss = 6.4845e-01, PNorm = 36.6307, GNorm = 4.1256, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.418588
Epoch 25
Validation binary_cross_entropy = 0.452333
Epoch 26
Validation binary_cross_entropy = 0.532012
Epoch 27
Validation binary_cross_entropy = 0.527532
Epoch 28
Validation binary_cross_entropy = 0.511462
Epoch 29
Loss = 6.1404e-01, PNorm = 36.6846, GNorm = 2.2008, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.444361
Epoch 30
Validation binary_cross_entropy = 0.496091
Epoch 31
Validation binary_cross_entropy = 0.629719
Epoch 32
Validation binary_cross_entropy = 0.557148
Epoch 33
Validation binary_cross_entropy = 0.424478
Epoch 34
Loss = 6.2766e-01, PNorm = 36.7328, GNorm = 2.6108, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.351497
Epoch 35
Validation binary_cross_entropy = 0.453717
Epoch 36
Validation binary_cross_entropy = 0.678564
Epoch 37
Validation binary_cross_entropy = 0.506815
Epoch 38
Validation binary_cross_entropy = 0.401967
Epoch 39
Loss = 6.7932e-01, PNorm = 36.7830, GNorm = 2.0119, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.459258
Epoch 40
Validation binary_cross_entropy = 0.593572
Epoch 41
Validation binary_cross_entropy = 0.656612
Epoch 42
Validation binary_cross_entropy = 0.555478
Epoch 43
Validation binary_cross_entropy = 0.518777
Epoch 44
Loss = 6.6565e-01, PNorm = 36.8365, GNorm = 2.4508, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.537252
Epoch 45
Validation binary_cross_entropy = 0.612782
Epoch 46
Validation binary_cross_entropy = 0.554355
Epoch 47
Validation binary_cross_entropy = 0.476338
Epoch 48
Validation binary_cross_entropy = 0.458621
Epoch 49
Loss = 5.8283e-01, PNorm = 36.8926, GNorm = 2.0739, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.462880
Epoch 50
Validation binary_cross_entropy = 0.473599
Epoch 51
Validation binary_cross_entropy = 0.478533
Epoch 52
Validation binary_cross_entropy = 0.483245
Epoch 53
Validation binary_cross_entropy = 0.466803
Epoch 54
Loss = 6.4314e-01, PNorm = 36.9461, GNorm = 2.3291, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.450648
Epoch 55
Validation binary_cross_entropy = 0.518810
Epoch 56
Validation binary_cross_entropy = 0.615235
Epoch 57
Validation binary_cross_entropy = 0.636383
Epoch 58
Validation binary_cross_entropy = 0.461889
Epoch 59
Loss = 5.9952e-01, PNorm = 37.0016, GNorm = 2.4732, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.441903
Epoch 60
Validation binary_cross_entropy = 0.529145
Epoch 61
Validation binary_cross_entropy = 0.639709
Epoch 62
Validation binary_cross_entropy = 0.589961
Epoch 63
Validation binary_cross_entropy = 0.514765
Epoch 64
Loss = 6.4829e-01, PNorm = 37.0483, GNorm = 1.5559, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.486621
Epoch 65
Validation binary_cross_entropy = 0.501746
Epoch 66
Validation binary_cross_entropy = 0.517814
Epoch 67
Validation binary_cross_entropy = 0.539861
Epoch 68
Validation binary_cross_entropy = 0.586546
Epoch 69
Loss = 5.7138e-01, PNorm = 37.0955, GNorm = 1.5160, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.594652
Epoch 70
Validation binary_cross_entropy = 0.591047
Epoch 71
Validation binary_cross_entropy = 0.542684
Epoch 72
Validation binary_cross_entropy = 0.472162
Epoch 73
Validation binary_cross_entropy = 0.454902
Epoch 74
Loss = 5.4828e-01, PNorm = 37.1462, GNorm = 1.3642, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.477540
Epoch 75
Validation binary_cross_entropy = 0.526250
Epoch 76
Validation binary_cross_entropy = 0.576363
Epoch 77
Validation binary_cross_entropy = 0.582497
Epoch 78
Validation binary_cross_entropy = 0.493240
Epoch 79
Loss = 6.1646e-01, PNorm = 37.1932, GNorm = 1.4374, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.438943
Epoch 80
Validation binary_cross_entropy = 0.413996
Epoch 81
Validation binary_cross_entropy = 0.455476
Epoch 82
Validation binary_cross_entropy = 0.561153
Epoch 83
Validation binary_cross_entropy = 0.661599
Epoch 84
Loss = 6.2412e-01, PNorm = 37.2363, GNorm = 1.6708, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.618626
Epoch 85
Validation binary_cross_entropy = 0.520648
Epoch 86
Validation binary_cross_entropy = 0.477964
Epoch 87
Validation binary_cross_entropy = 0.477164
Epoch 88
Validation binary_cross_entropy = 0.514648
Epoch 89
Loss = 6.2144e-01, PNorm = 37.2852, GNorm = 1.5728, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.506321
Epoch 90
Validation binary_cross_entropy = 0.513248
Epoch 91
Validation binary_cross_entropy = 0.500628
Epoch 92
Validation binary_cross_entropy = 0.491911
Epoch 93
Validation binary_cross_entropy = 0.491561
Epoch 94
Loss = 5.7887e-01, PNorm = 37.3218, GNorm = 1.2740, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.501656
Epoch 95
Validation binary_cross_entropy = 0.522524
Epoch 96
Validation binary_cross_entropy = 0.511156
Epoch 97
Validation binary_cross_entropy = 0.535575
Epoch 98
Validation binary_cross_entropy = 0.537712
Epoch 99
Loss = 5.8262e-01, PNorm = 37.3641, GNorm = 1.1838, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.534304
Epoch 100
Validation binary_cross_entropy = 0.524630
Epoch 101
Validation binary_cross_entropy = 0.540059
Epoch 102
Validation binary_cross_entropy = 0.525918
Epoch 103
Validation binary_cross_entropy = 0.484472
Epoch 104
Loss = 6.0785e-01, PNorm = 37.4057, GNorm = 1.4322, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.436126
Epoch 105
Validation binary_cross_entropy = 0.449663
Epoch 106
Validation binary_cross_entropy = 0.510181
Epoch 107
Validation binary_cross_entropy = 0.549764
Epoch 108
Validation binary_cross_entropy = 0.535023
Epoch 109
Loss = 6.0023e-01, PNorm = 37.4540, GNorm = 1.5903, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.477675
Epoch 110
Validation binary_cross_entropy = 0.442258
Epoch 111
Validation binary_cross_entropy = 0.467276
Epoch 112
Validation binary_cross_entropy = 0.520578
Epoch 113
Validation binary_cross_entropy = 0.566143
Epoch 114
Loss = 6.2103e-01, PNorm = 37.4963, GNorm = 1.4438, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.583740
Epoch 115
Validation binary_cross_entropy = 0.603180
Epoch 116
Validation binary_cross_entropy = 0.562381
Epoch 117
Validation binary_cross_entropy = 0.511728
Epoch 118
Validation binary_cross_entropy = 0.498038
Epoch 119
Loss = 5.5205e-01, PNorm = 37.5446, GNorm = 1.0717, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.513342
Epoch 120
Validation binary_cross_entropy = 0.502506
Epoch 121
Validation binary_cross_entropy = 0.526920
Epoch 122
Validation binary_cross_entropy = 0.594286
Epoch 123
Validation binary_cross_entropy = 0.530009
Epoch 124
Loss = 5.9018e-01, PNorm = 37.5921, GNorm = 1.7056, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.446685
Epoch 125
Validation binary_cross_entropy = 0.457203
Epoch 126
Validation binary_cross_entropy = 0.517791
Epoch 127
Validation binary_cross_entropy = 0.522300
Epoch 128
Validation binary_cross_entropy = 0.518858
Epoch 129
Loss = 5.9631e-01, PNorm = 37.6373, GNorm = 1.4262, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.490855
Epoch 130
Validation binary_cross_entropy = 0.498646
Epoch 131
Validation binary_cross_entropy = 0.524959
Epoch 132
Validation binary_cross_entropy = 0.568726
Epoch 133
Validation binary_cross_entropy = 0.562322
Epoch 134
Loss = 5.6750e-01, PNorm = 37.6706, GNorm = 1.0241, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.542134
Epoch 135
Validation binary_cross_entropy = 0.514372
Epoch 136
Validation binary_cross_entropy = 0.500249
Epoch 137
Validation binary_cross_entropy = 0.508775
Epoch 138
Validation binary_cross_entropy = 0.530907
Epoch 139
Loss = 5.7205e-01, PNorm = 37.7053, GNorm = 1.2507, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.588008
Epoch 140
Validation binary_cross_entropy = 0.578198
Epoch 141
Validation binary_cross_entropy = 0.544214
Epoch 142
Validation binary_cross_entropy = 0.525620
Epoch 143
Validation binary_cross_entropy = 0.529713
Epoch 144
Loss = 6.1627e-01, PNorm = 37.7522, GNorm = 1.1501, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.544478
Epoch 145
Validation binary_cross_entropy = 0.546162
Epoch 146
Validation binary_cross_entropy = 0.556153
Epoch 147
Validation binary_cross_entropy = 0.552186
Epoch 148
Validation binary_cross_entropy = 0.564328
Epoch 149
Loss = 5.9553e-01, PNorm = 37.7923, GNorm = 1.1362, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.537182
Epoch 150
Validation binary_cross_entropy = 0.505989
Epoch 151
Validation binary_cross_entropy = 0.521420
Epoch 152
Validation binary_cross_entropy = 0.541672
Epoch 153
Validation binary_cross_entropy = 0.549300
Epoch 154
Loss = 6.1375e-01, PNorm = 37.8421, GNorm = 1.1373, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.560867
Epoch 155
Validation binary_cross_entropy = 0.582543
Epoch 156
Validation binary_cross_entropy = 0.569679
Epoch 157
Validation binary_cross_entropy = 0.556529
Epoch 158
Validation binary_cross_entropy = 0.498935
Epoch 159
Loss = 6.1705e-01, PNorm = 37.8874, GNorm = 1.0466, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.497166
Epoch 160
Validation binary_cross_entropy = 0.519811
Epoch 161
Validation binary_cross_entropy = 0.550860
Epoch 162
Validation binary_cross_entropy = 0.566553
Epoch 163
Validation binary_cross_entropy = 0.556943
Epoch 164
Loss = 5.7943e-01, PNorm = 37.9287, GNorm = 1.0254, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.539253
Epoch 165
Validation binary_cross_entropy = 0.520343
Epoch 166
Validation binary_cross_entropy = 0.510515
Epoch 167
Validation binary_cross_entropy = 0.512531
Epoch 168
Validation binary_cross_entropy = 0.516335
Epoch 169
Loss = 6.0089e-01, PNorm = 37.9643, GNorm = 1.0202, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.535452
Epoch 170
Validation binary_cross_entropy = 0.550539
Epoch 171
Validation binary_cross_entropy = 0.634732
Epoch 172
Validation binary_cross_entropy = 0.584325
Epoch 173
Validation binary_cross_entropy = 0.499272
Epoch 174
Loss = 6.2370e-01, PNorm = 37.9924, GNorm = 0.9379, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.482288
Epoch 175
Validation binary_cross_entropy = 0.506593
Epoch 176
Validation binary_cross_entropy = 0.526974
Epoch 177
Validation binary_cross_entropy = 0.533902
Epoch 178
Validation binary_cross_entropy = 0.539237
Epoch 179
Loss = 5.9796e-01, PNorm = 38.0232, GNorm = 1.0263, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.551375
Epoch 180
Validation binary_cross_entropy = 0.548674
Epoch 181
Validation binary_cross_entropy = 0.541530
Epoch 182
Validation binary_cross_entropy = 0.532386
Epoch 183
Validation binary_cross_entropy = 0.526944
Epoch 184
Loss = 6.0143e-01, PNorm = 38.0531, GNorm = 1.2174, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.528904
Epoch 185
Validation binary_cross_entropy = 0.545502
Epoch 186
Validation binary_cross_entropy = 0.567754
Epoch 187
Validation binary_cross_entropy = 0.585210
Epoch 188
Validation binary_cross_entropy = 0.566586
Epoch 189
Loss = 5.6938e-01, PNorm = 38.0824, GNorm = 0.9313, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.552690
Epoch 190
Validation binary_cross_entropy = 0.544818
Epoch 191
Validation binary_cross_entropy = 0.542954
Epoch 192
Validation binary_cross_entropy = 0.533664
Epoch 193
Validation binary_cross_entropy = 0.537181
Epoch 194
Loss = 5.9076e-01, PNorm = 38.1141, GNorm = 0.7328, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.558447
Epoch 195
Validation binary_cross_entropy = 0.572748
Epoch 196
Validation binary_cross_entropy = 0.584112
Epoch 197
Validation binary_cross_entropy = 0.573665
Epoch 198
Validation binary_cross_entropy = 0.555952
Epoch 199
Loss = 5.8869e-01, PNorm = 38.1411, GNorm = 1.0443, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.540363
Epoch 200
Validation binary_cross_entropy = 0.521886
Epoch 201
Validation binary_cross_entropy = 0.521491
Epoch 202
Validation binary_cross_entropy = 0.519374
Epoch 203
Validation binary_cross_entropy = 0.512490
Epoch 204
Loss = 6.2683e-01, PNorm = 38.1692, GNorm = 0.8079, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.517706
Epoch 205
Validation binary_cross_entropy = 0.548217
Epoch 206
Validation binary_cross_entropy = 0.580167
Epoch 207
Validation binary_cross_entropy = 0.578063
Epoch 208
Validation binary_cross_entropy = 0.565605
Epoch 209
Loss = 5.7999e-01, PNorm = 38.2006, GNorm = 0.8807, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.557292
Epoch 210
Validation binary_cross_entropy = 0.573668
Epoch 211
Validation binary_cross_entropy = 0.564933
Epoch 212
Validation binary_cross_entropy = 0.566845
Epoch 213
Validation binary_cross_entropy = 0.558181
Epoch 214
Loss = 5.6463e-01, PNorm = 38.2375, GNorm = 0.9039, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.548458
Epoch 215
Validation binary_cross_entropy = 0.544723
Epoch 216
Validation binary_cross_entropy = 0.541216
Epoch 217
Validation binary_cross_entropy = 0.534086
Epoch 218
Validation binary_cross_entropy = 0.515711
Epoch 219
Loss = 5.8977e-01, PNorm = 38.2795, GNorm = 1.0512, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.546905
Epoch 220
Validation binary_cross_entropy = 0.568168
Epoch 221
Validation binary_cross_entropy = 0.551581
Epoch 222
Validation binary_cross_entropy = 0.547582
Epoch 223
Validation binary_cross_entropy = 0.537466
Epoch 224
Loss = 5.8104e-01, PNorm = 38.3221, GNorm = 1.0909, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.528409
Epoch 225
Validation binary_cross_entropy = 0.528031
Epoch 226
Validation binary_cross_entropy = 0.509891
Epoch 227
Validation binary_cross_entropy = 0.498209
Epoch 228
Validation binary_cross_entropy = 0.499199
Epoch 229
Loss = 5.6420e-01, PNorm = 38.3651, GNorm = 0.9061, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.485381
Epoch 230
Validation binary_cross_entropy = 0.483315
Epoch 231
Validation binary_cross_entropy = 0.504622
Epoch 232
Validation binary_cross_entropy = 0.533501
Epoch 233
Validation binary_cross_entropy = 0.557222
Epoch 234
Loss = 6.4374e-01, PNorm = 38.3975, GNorm = 0.9455, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.566056
Epoch 235
Validation binary_cross_entropy = 0.566649
Epoch 236
Validation binary_cross_entropy = 0.561524
Epoch 237
Validation binary_cross_entropy = 0.541205
Epoch 238
Validation binary_cross_entropy = 0.513551
Epoch 239
Loss = 6.0495e-01, PNorm = 38.4292, GNorm = 1.0545, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.496253
Epoch 240
Validation binary_cross_entropy = 0.505208
Epoch 241
Validation binary_cross_entropy = 0.531219
Epoch 242
Validation binary_cross_entropy = 0.551034
Epoch 243
Validation binary_cross_entropy = 0.556021
Epoch 244
Loss = 5.5028e-01, PNorm = 38.4687, GNorm = 1.0216, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.538524
Epoch 245
Validation binary_cross_entropy = 0.524111
Epoch 246
Validation binary_cross_entropy = 0.518975
Epoch 247
Validation binary_cross_entropy = 0.514823
Epoch 248
Validation binary_cross_entropy = 0.526625
Epoch 249
Loss = 6.1534e-01, PNorm = 38.5021, GNorm = 0.9315, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.540867
Epoch 250
Validation binary_cross_entropy = 0.563214
Epoch 251
Validation binary_cross_entropy = 0.589126
Epoch 252
Validation binary_cross_entropy = 0.590568
Epoch 253
Validation binary_cross_entropy = 0.576892
Epoch 254
Loss = 6.3667e-01, PNorm = 38.5393, GNorm = 0.8284, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.565299
Epoch 255
Validation binary_cross_entropy = 0.551562
Epoch 256
Validation binary_cross_entropy = 0.542453
Epoch 257
Validation binary_cross_entropy = 0.538760
Epoch 258
Validation binary_cross_entropy = 0.535347
Epoch 259
Loss = 5.8989e-01, PNorm = 38.5819, GNorm = 0.7380, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.543396
Epoch 260
Validation binary_cross_entropy = 0.551275
Epoch 261
Validation binary_cross_entropy = 0.555509
Epoch 262
Validation binary_cross_entropy = 0.557976
Epoch 263
Validation binary_cross_entropy = 0.545451
Epoch 264
Loss = 5.5096e-01, PNorm = 38.6158, GNorm = 0.8381, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.530358
Epoch 265
Validation binary_cross_entropy = 0.529198
Epoch 266
Validation binary_cross_entropy = 0.523902
Epoch 267
Validation binary_cross_entropy = 0.547529
Epoch 268
Validation binary_cross_entropy = 0.546909
Epoch 269
Loss = 5.7194e-01, PNorm = 38.6462, GNorm = 1.0410, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.532001
Epoch 270
Validation binary_cross_entropy = 0.504113
Epoch 271
Validation binary_cross_entropy = 0.491494
Epoch 272
Validation binary_cross_entropy = 0.507235
Epoch 273
Validation binary_cross_entropy = 0.538063
Epoch 274
Loss = 6.1560e-01, PNorm = 38.6924, GNorm = 1.8171, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.561008
Epoch 275
Validation binary_cross_entropy = 0.543357
Epoch 276
Validation binary_cross_entropy = 0.538021
Epoch 277
Validation binary_cross_entropy = 0.541627
Epoch 278
Validation binary_cross_entropy = 0.557737
Epoch 279
Loss = 5.8566e-01, PNorm = 38.7270, GNorm = 0.8185, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.579090
Epoch 280
Validation binary_cross_entropy = 0.597060
Epoch 281
Validation binary_cross_entropy = 0.614062
Epoch 282
Validation binary_cross_entropy = 0.622239
Epoch 283
Validation binary_cross_entropy = 0.633112
Epoch 284
Loss = 5.4355e-01, PNorm = 38.7682, GNorm = 0.8964, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.615259
Epoch 285
Validation binary_cross_entropy = 0.587895
Epoch 286
Validation binary_cross_entropy = 0.563654
Epoch 287
Validation binary_cross_entropy = 0.552466
Epoch 288
Validation binary_cross_entropy = 0.552922
Epoch 289
Loss = 5.6030e-01, PNorm = 38.7985, GNorm = 0.6780, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.563515
Epoch 290
Validation binary_cross_entropy = 0.577667
Epoch 291
Validation binary_cross_entropy = 0.582788
Epoch 292
Validation binary_cross_entropy = 0.582750
Epoch 293
Validation binary_cross_entropy = 0.587039
Epoch 294
Loss = 5.7462e-01, PNorm = 38.8271, GNorm = 0.7738, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.602510
Epoch 295
Validation binary_cross_entropy = 0.607012
Epoch 296
Validation binary_cross_entropy = 0.589365
Epoch 297
Validation binary_cross_entropy = 0.575501
Epoch 298
Validation binary_cross_entropy = 0.564521
Epoch 299
Loss = 5.9440e-01, PNorm = 38.8553, GNorm = 0.9898, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.549717
Model 0 best validation binary_cross_entropy = 0.291981 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.225227
Ensemble test binary_cross_entropy = 0.225227
10-fold cross validation
	Seed 0 ==> test binary_cross_entropy = 0.242730
	Seed 1 ==> test binary_cross_entropy = 0.241346
	Seed 2 ==> test binary_cross_entropy = 0.229428
	Seed 3 ==> test binary_cross_entropy = 0.220859
	Seed 4 ==> test binary_cross_entropy = 0.231028
	Seed 5 ==> test binary_cross_entropy = 0.233865
	Seed 6 ==> test binary_cross_entropy = 0.234482
	Seed 7 ==> test binary_cross_entropy = 0.223972
	Seed 8 ==> test binary_cross_entropy = 0.229356
	Seed 9 ==> test binary_cross_entropy = 0.225227
Overall test binary_cross_entropy = 0.231229 +/- 0.006747
Elapsed time = 0:03:16
